Molecule SMILES: C1CC2CC=CC(C1)O2
Rotational constants A, B, C (GHz): 2.32697, 1.95451, 1.56762
Dipole moment mu (Debye): 1.2989
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 978.7466
Zero-point vibrational energy (Hartree): 0.186867
Internal energy at 0 K (Hartree): -387.118718
Internal energy at 298.15 K (Hartree): -387.111599
Enthalpy at 298.15 K (Hartree): -387.110655
Free energy at 298.15 K (Hartree): -387.149808
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -2056.1505826831
Atomization energy at 298.15 K (kcal/mol): -2070.3479738081
Atomization enthalpy at 298.15 K (kcal/mol): -2082.202873836
Atomization free energy at 298.15 K (kcal/mol): -1913.0339775441