Molecule SMILES: CC(C)C1C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.51846, 1.33189, 1.04198
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1269.3435
Zero-point vibrational energy (Hartree): 0.205035
Internal energy at 0 K (Hartree): -388.249663
Internal energy at 298.15 K (Hartree): -388.240229
Enthalpy at 298.15 K (Hartree): -388.239285
Free energy at 298.15 K (Hartree): -388.283646
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -2137.9771287741
Atomization energy at 298.15 K (kcal/mol): -2152.4989420521
Atomization enthalpy at 298.15 K (kcal/mol): -2165.53983409
Atomization free energy at 298.15 K (kcal/mol): -1983.3049454