Molecule SMILES: CC1CC(C)=CC(C)O1
Rotational constants A, B, C (GHz): 1.81845, 1.60617, 0.91096
Dipole moment mu (Debye): 1.1472
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1374.7093
Zero-point vibrational energy (Hartree): 0.204771
Internal energy at 0 K (Hartree): -388.321134
Internal energy at 298.15 K (Hartree): -388.311385
Enthalpy at 298.15 K (Hartree): -388.310441
Free energy at 298.15 K (Hartree): -388.355221
Heat capacity at 298.15 K (cal/mol K): 37.304
Atomization energy at 0 K (kcal/mol): -2182.825824513
Atomization energy at 298.15 K (kcal/mol): -2197.1499724561
Atomization enthalpy at 298.15 K (kcal/mol): -2210.190864494
Atomization free energy at 298.15 K (kcal/mol): -2028.218902075