Molecule SMILES: O=C1C2C3CCN1C23
Rotational constants A, B, C (GHz): 3.61384, 2.50311, 2.05525
Dipole moment mu (Debye): 4.0082
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 703.9721
Zero-point vibrational energy (Hartree): 0.121671
Internal energy at 0 K (Hartree): -362.654949
Internal energy at 298.15 K (Hartree): -362.649173
Enthalpy at 298.15 K (Hartree): -362.648229
Free energy at 298.15 K (Hartree): -362.684709
Heat capacity at 298.15 K (cal/mol K): 23.147
Atomization energy at 0 K (kcal/mol): -1521.060480694
Atomization energy at 298.15 K (kcal/mol): -1530.768044924
Atomization enthalpy at 298.15 K (kcal/mol): -1539.065596431
Atomization free energy at 298.15 K (kcal/mol): -1419.3557045011