Molecule SMILES: O=C1CNC1CC1CO1
Rotational constants A, B, C (GHz): 3.92179, 0.86804, 0.7708
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1466.9287
Zero-point vibrational energy (Hartree): 0.146777
Internal energy at 0 K (Hartree): -439.049477
Internal energy at 298.15 K (Hartree): -439.040798
Enthalpy at 298.15 K (Hartree): -439.039854
Free energy at 298.15 K (Hartree): -439.08412
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1727.7638278211
Atomization energy at 298.15 K (kcal/mol): -1738.315391656
Atomization enthalpy at 298.15 K (kcal/mol): -1748.391303669
Atomization free energy at 298.15 K (kcal/mol): -1606.369074226