Molecule SMILES: CC1CCC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.92975, 1.46614, 1.26015
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1141.3392
Zero-point vibrational energy (Hartree): 0.156526
Internal energy at 0 K (Hartree): -423.036605
Internal energy at 298.15 K (Hartree): -423.027092
Enthalpy at 298.15 K (Hartree): -423.026148
Free energy at 298.15 K (Hartree): -423.071429
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1868.2907033171
Atomization energy at 298.15 K (kcal/mol): -1879.2081048991
Atomization enthalpy at 298.15 K (kcal/mol): -1889.877012917
Atomization free energy at 298.15 K (kcal/mol): -1740.6321548841