Molecule SMILES: CC1CC(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.51717, 0.95728, 0.8465
Dipole moment mu (Debye): 1.3844
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1405.3331
Zero-point vibrational energy (Hartree): 0.157091
Internal energy at 0 K (Hartree): -423.039548
Internal energy at 298.15 K (Hartree): -423.030128
Enthalpy at 298.15 K (Hartree): -423.029184
Free energy at 298.15 K (Hartree): -423.075014
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1870.1374623041
Atomization energy at 298.15 K (kcal/mol): -1881.1132222231
Atomization enthalpy at 298.15 K (kcal/mol): -1891.782130241
Atomization free energy at 298.15 K (kcal/mol): -1742.8817746491