Molecule SMILES: CC1C(C=O)C1(O)CO
Rotational constants A, B, C (GHz): 2.00967, 1.27591, 0.96062
Dipole moment mu (Debye): 4.7443
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1295.8186
Zero-point vibrational energy (Hartree): 0.156178
Internal energy at 0 K (Hartree): -460.152923
Internal energy at 298.15 K (Hartree): -460.142808
Enthalpy at 298.15 K (Hartree): -460.141864
Free energy at 298.15 K (Hartree): -460.187949
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -1804.6054424161
Atomization energy at 298.15 K (kcal/mol): -1815.144456071
Atomization enthalpy at 298.15 K (kcal/mol): -1825.813364089
Atomization free energy at 298.15 K (kcal/mol): -1676.817627129