Molecule SMILES: CN1C2CC2COC1=O
Rotational constants A, B, C (GHz): 2.56224, 1.79726, 1.21011
Dipole moment mu (Debye): 4.7837
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1038.6968
Zero-point vibrational energy (Hartree): 0.149196
Internal energy at 0 K (Hartree): -439.114559
Internal energy at 298.15 K (Hartree): -439.106486
Enthalpy at 298.15 K (Hartree): -439.105542
Free energy at 298.15 K (Hartree): -439.147391
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1768.603368559
Atomization energy at 298.15 K (kcal/mol): -1779.5352028481
Atomization enthalpy at 298.15 K (kcal/mol): -1789.611114861
Atomization free energy at 298.15 K (kcal/mol): -1646.0721961651