Molecule SMILES: CC1C2CC1C(C)CO2
Rotational constants A, B, C (GHz): 2.33571, 1.55708, 1.23908
Dipole moment mu (Debye): 1.4486
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1157.9289
Zero-point vibrational energy (Hartree): 0.207517
Internal energy at 0 K (Hartree): -388.284635
Internal energy at 298.15 K (Hartree): -388.276116
Enthalpy at 298.15 K (Hartree): -388.275172
Free energy at 298.15 K (Hartree): -388.317088
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -2159.922373522
Atomization energy at 298.15 K (kcal/mol): -2175.0183575351
Atomization enthalpy at 298.15 K (kcal/mol): -2188.059249573
Atomization free energy at 298.15 K (kcal/mol): -2004.2901013781