Molecule SMILES: CC12CC=CC1CCO2
Rotational constants A, B, C (GHz): 2.38945, 1.80724, 1.37447
Dipole moment mu (Debye): 1.1967
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1041.5266
Zero-point vibrational energy (Hartree): 0.184526
Internal energy at 0 K (Hartree): -387.119139
Internal energy at 298.15 K (Hartree): -387.111247
Enthalpy at 298.15 K (Hartree): -387.110303
Free energy at 298.15 K (Hartree): -387.151416
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -2056.4147639721
Atomization energy at 298.15 K (kcal/mol): -2070.1270906401
Atomization enthalpy at 298.15 K (kcal/mol): -2081.981990668
Atomization free energy at 298.15 K (kcal/mol): -1914.0430120161