Molecule SMILES: O=C1CC2(CC3NC23)C1
Rotational constants A, B, C (GHz): 4.39325, 1.09254, 1.03459
Dipole moment mu (Debye): 3.577
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1177.7004
Zero-point vibrational energy (Hartree): 0.147237
Internal energy at 0 K (Hartree): -401.90584
Internal energy at 298.15 K (Hartree): -401.89815
Enthalpy at 298.15 K (Hartree): -401.897206
Free energy at 298.15 K (Hartree): -401.938519
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1774.3061703511
Atomization energy at 298.15 K (kcal/mol): -1785.478968096
Atomization enthalpy at 298.15 K (kcal/mol): -1795.554880109
Atomization free energy at 298.15 K (kcal/mol): -1651.935012752