Molecule SMILES: O=C[CH-]C(=O)C1CC[NH2+]1
Rotational constants A, B, C (GHz): 4.98095, 0.76645, 0.71502
Dipole moment mu (Debye): 7.1553
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1565.6991
Zero-point vibrational energy (Hartree): 0.148114
Internal energy at 0 K (Hartree): -439.082493
Internal energy at 298.15 K (Hartree): -439.07385
Enthalpy at 298.15 K (Hartree): -439.072906
Free energy at 298.15 K (Hartree): -439.116529
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1748.4816649651
Atomization energy at 298.15 K (kcal/mol): -1759.055819124
Atomization enthalpy at 298.15 K (kcal/mol): -1769.131731137
Atomization free energy at 298.15 K (kcal/mol): -1626.7060134071