Molecule SMILES: CC12OC3CC=CC1C23
Rotational constants A, B, C (GHz): 3.27978, 1.64757, 1.36806
Dipole moment mu (Debye): 1.4508
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1001.3793
Zero-point vibrational energy (Hartree): 0.160725
Internal energy at 0 K (Hartree): -385.872749
Internal energy at 298.15 K (Hartree): -385.865443
Enthalpy at 298.15 K (Hartree): -385.864499
Free energy at 298.15 K (Hartree): -385.903974
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1902.145441376
Atomization energy at 298.15 K (kcal/mol): -1914.4483828301
Atomization enthalpy at 298.15 K (kcal/mol): -1925.117290848
Atomization free energy at 298.15 K (kcal/mol): -1772.484511724