Molecule SMILES: CC1C(C)C1C(O)CO
Rotational constants A, B, C (GHz): 2.42517, 1.03725, 0.85606
Dipole moment mu (Debye): 2.6227
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1461.9447
Zero-point vibrational energy (Hartree): 0.203944
Internal energy at 0 K (Hartree): -425.410307
Internal energy at 298.15 K (Hartree): -425.399462
Enthalpy at 298.15 K (Hartree): -425.398518
Free energy at 298.15 K (Hartree): -425.446387
Heat capacity at 298.15 K (cal/mol K): 39.751
Atomization energy at 0 K (kcal/mol): -2102.1068318071
Atomization energy at 298.15 K (kcal/mol): -2115.7426023771
Atomization enthalpy at 298.15 K (kcal/mol): -2128.7834944151
Atomization free energy at 298.15 K (kcal/mol): -1948.4945111341