Molecule SMILES: CC1C(C)C2C1OC2=O
Rotational constants A, B, C (GHz): 2.41624, 1.61193, 1.31658
Dipole moment mu (Debye): 4.1082
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1055.7114
Zero-point vibrational energy (Hartree): 0.15922
Internal energy at 0 K (Hartree): -423.046036
Internal energy at 298.15 K (Hartree): -423.037617
Enthalpy at 298.15 K (Hartree): -423.036673
Free energy at 298.15 K (Hartree): -423.079053
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1874.2087406961
Atomization energy at 298.15 K (kcal/mol): -1885.8126371241
Atomization enthalpy at 298.15 K (kcal/mol): -1896.481545142
Atomization free energy at 298.15 K (kcal/mol): -1745.4162835001