Molecule SMILES: CC1C(C=O)C1(C)O
Rotational constants A, B, C (GHz): 2.55392, 1.57045, 1.29734
Dipole moment mu (Debye): 2.817
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1034.057
Zero-point vibrational energy (Hartree): 0.150716
Internal energy at 0 K (Hartree): -384.940114
Internal energy at 298.15 K (Hartree): -384.93104
Enthalpy at 298.15 K (Hartree): -384.930096
Free energy at 298.15 K (Hartree): -384.973332
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1711.5897833461
Atomization energy at 298.15 K (kcal/mol): -1721.893481126
Atomization enthalpy at 298.15 K (kcal/mol): -1731.970020648
Atomization free energy at 298.15 K (kcal/mol): -1592.0505738641