Molecule SMILES: O=C1NCC2CC12
Rotational constants A, B, C (GHz): 4.8097, 2.90049, 2.0779
Dipole moment mu (Debye): 3.8644
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 628.5342
Zero-point vibrational energy (Hartree): 0.116276
Internal energy at 0 K (Hartree): -324.610004
Internal energy at 298.15 K (Hartree): -324.604264
Enthalpy at 298.15 K (Hartree): -324.60332
Free energy at 298.15 K (Hartree): -324.639432
Heat capacity at 298.15 K (cal/mol K): 22.086
Atomization energy at 0 K (kcal/mol): -1396.705139637
Atomization energy at 298.15 K (kcal/mol): -1405.546113938
Atomization enthalpy at 298.15 K (kcal/mol): -1413.251296949
Atomization free energy at 298.15 K (kcal/mol): -1303.919148861