Molecule SMILES: CC1=CC(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.22693, 1.39593, 1.13539
Dipole moment mu (Debye): 2.1096
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1234.6692
Zero-point vibrational energy (Hartree): 0.2043
Internal energy at 0 K (Hartree): -388.316328
Internal energy at 298.15 K (Hartree): -388.306196
Enthalpy at 298.15 K (Hartree): -388.305252
Free energy at 298.15 K (Hartree): -388.350718
Heat capacity at 298.15 K (cal/mol K): 38.913
Atomization energy at 0 K (kcal/mol): -2179.810016259
Atomization energy at 298.15 K (kcal/mol): -2193.8938282551
Atomization enthalpy at 298.15 K (kcal/mol): -2206.934720293
Atomization free energy at 298.15 K (kcal/mol): -2025.393229048