Molecule SMILES: O=C1CN2CC12C1CO1
Rotational constants A, B, C (GHz): 3.06359, 1.37368, 1.13756
Dipole moment mu (Debye): 1.139
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1078.6586
Zero-point vibrational energy (Hartree): 0.123652
Internal energy at 0 K (Hartree): -437.826744
Internal energy at 298.15 K (Hartree): -437.819043
Enthalpy at 298.15 K (Hartree): -437.818099
Free energy at 298.15 K (Hartree): -437.859685
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1588.3394856381
Atomization energy at 298.15 K (kcal/mol): -1597.7276477871
Atomization enthalpy at 298.15 K (kcal/mol): -1606.61756779
Atomization free energy at 298.15 K (kcal/mol): -1479.2476734971