Molecule SMILES: O=C1CC2C3CCN1C23
Rotational constants A, B, C (GHz): 2.71372, 2.05204, 1.52128
Dipole moment mu (Debye): 3.5936
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 905.549
Zero-point vibrational energy (Hartree): 0.151468
Internal energy at 0 K (Hartree): -401.971315
Internal energy at 298.15 K (Hartree): -401.964761
Enthalpy at 298.15 K (Hartree): -401.963817
Free energy at 298.15 K (Hartree): -402.002164
Heat capacity at 298.15 K (cal/mol K): 27.083
Atomization energy at 0 K (kcal/mol): -1815.3923221261
Atomization energy at 298.15 K (kcal/mol): -1827.2779700951
Atomization enthalpy at 298.15 K (kcal/mol): -1837.353882108
Atomization free energy at 298.15 K (kcal/mol): -1691.8728230571