Molecule SMILES: CC(=O)C1C2C3CC2N13
Rotational constants A, B, C (GHz): 4.24376, 1.21628, 1.12282
Dipole moment mu (Debye): 1.9258
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1131.5223
Zero-point vibrational energy (Hartree): 0.146698
Internal energy at 0 K (Hartree): -401.864114
Internal energy at 298.15 K (Hartree): -401.856187
Enthalpy at 298.15 K (Hartree): -401.855243
Free energy at 298.15 K (Hartree): -401.897343
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1748.122729817
Atomization energy at 298.15 K (kcal/mol): -1759.146807929
Atomization enthalpy at 298.15 K (kcal/mol): -1769.222719942
Atomization free energy at 298.15 K (kcal/mol): -1626.096702168