Molecule SMILES: CC(C)C1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.40003, 1.31655, 1.09502
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1257.2549
Zero-point vibrational energy (Hartree): 0.205063
Internal energy at 0 K (Hartree): -388.264645
Internal energy at 298.15 K (Hartree): -388.254986
Enthalpy at 298.15 K (Hartree): -388.254041
Free energy at 298.15 K (Hartree): -388.29898
Heat capacity at 298.15 K (cal/mol K): 37.196
Atomization energy at 0 K (kcal/mol): -2147.378468612
Atomization energy at 298.15 K (kcal/mol): -2161.7590923651
Atomization enthalpy at 298.15 K (kcal/mol): -2174.799356894
Atomization free energy at 298.15 K (kcal/mol): -1992.927168406