Molecule SMILES: CC12OC1C1C=CCC21
Rotational constants A, B, C (GHz): 3.35772, 1.55784, 1.34018
Dipole moment mu (Debye): 1.7045
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1017.5933
Zero-point vibrational energy (Hartree): 0.159977
Internal energy at 0 K (Hartree): -385.868579
Internal energy at 298.15 K (Hartree): -385.86108
Enthalpy at 298.15 K (Hartree): -385.860135
Free energy at 298.15 K (Hartree): -385.900175
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1899.5287288461
Atomization energy at 298.15 K (kcal/mol): -1911.710561063
Atomization enthalpy at 298.15 K (kcal/mol): -1922.378841572
Atomization free energy at 298.15 K (kcal/mol): -1770.100605033