Molecule SMILES: CC1=C(C)C2CC(C1)O2
Rotational constants A, B, C (GHz): 2.48479, 1.65973, 1.18839
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1126.3276
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -387.090836
Internal energy at 298.15 K (Hartree): -387.082341
Enthalpy at 298.15 K (Hartree): -387.081397
Free energy at 298.15 K (Hartree): -387.123544
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -2038.6543767451
Atomization energy at 298.15 K (kcal/mol): -2051.9883154861
Atomization enthalpy at 298.15 K (kcal/mol): -2063.843215514
Atomization free energy at 298.15 K (kcal/mol): -1896.5530811681