Molecule SMILES: CC(C)C12CC=CC1O2
Rotational constants A, B, C (GHz): 2.99423, 1.24713, 1.18649
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1184.1159
Zero-point vibrational energy (Hartree): 0.181793
Internal energy at 0 K (Hartree): -387.090063
Internal energy at 298.15 K (Hartree): -387.081221
Enthalpy at 298.15 K (Hartree): -387.080277
Free energy at 298.15 K (Hartree): -387.123365
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -2038.1693122881
Atomization energy at 298.15 K (kcal/mol): -2051.2855054061
Atomization enthalpy at 298.15 K (kcal/mol): -2063.140405434
Atomization free energy at 298.15 K (kcal/mol): -1896.4407570571