Molecule SMILES: CC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.6096, 1.37289, 1.24307
Dipole moment mu (Debye): 1.7448
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1026.7972
Zero-point vibrational energy (Hartree): 0.12857
Internal energy at 0 K (Hartree): -383.753331
Internal energy at 298.15 K (Hartree): -383.745056
Enthalpy at 298.15 K (Hartree): -383.744111
Free energy at 298.15 K (Hartree): -383.786469
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1594.7243897131
Atomization energy at 298.15 K (kcal/mol): -1603.752361696
Atomization enthalpy at 298.15 K (kcal/mol): -1612.642281699
Atomization free energy at 298.15 K (kcal/mol): -1488.5059412831