Molecule SMILES: O=C1NCC1CC1CO1
Rotational constants A, B, C (GHz): 3.59282, 0.93574, 0.81061
Dipole moment mu (Debye): 4.1332
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1402.3186
Zero-point vibrational energy (Hartree): 0.147648
Internal energy at 0 K (Hartree): -439.080909
Internal energy at 298.15 K (Hartree): -439.072226
Enthalpy at 298.15 K (Hartree): -439.071282
Free energy at 298.15 K (Hartree): -439.115332
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1747.4876907091
Atomization energy at 298.15 K (kcal/mol): -1758.036744508
Atomization enthalpy at 298.15 K (kcal/mol): -1768.112656521
Atomization free energy at 298.15 K (kcal/mol): -1625.954885134