Molecule SMILES: CC12C=CC3COC1C23
Rotational constants A, B, C (GHz): 3.05067, 1.79826, 1.46296
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 960.1339
Zero-point vibrational energy (Hartree): 0.16119
Internal energy at 0 K (Hartree): -385.884788
Internal energy at 298.15 K (Hartree): -385.87769
Enthalpy at 298.15 K (Hartree): -385.876746
Free energy at 298.15 K (Hartree): -385.915786
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1909.7000222271
Atomization energy at 298.15 K (kcal/mol): -1922.1334855531
Atomization enthalpy at 298.15 K (kcal/mol): -1932.802393571
Atomization free energy at 298.15 K (kcal/mol): -1779.8966480321