Molecule SMILES: CC1C2C(C)C1(O)C2=O
Rotational constants A, B, C (GHz): 2.19391, 1.42141, 1.38627
Dipole moment mu (Debye): 2.0047
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1100.0201
Zero-point vibrational energy (Hartree): 0.15686
Internal energy at 0 K (Hartree): -422.986034
Internal energy at 298.15 K (Hartree): -422.976269
Enthalpy at 298.15 K (Hartree): -422.975324
Free energy at 298.15 K (Hartree): -423.021365
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1836.5569456781
Atomization energy at 298.15 K (kcal/mol): -1847.3162149921
Atomization enthalpy at 298.15 K (kcal/mol): -1857.984495501
Atomization free energy at 298.15 K (kcal/mol): -1709.2165443081