Molecule SMILES: CC1C(O)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.43429, 1.25048, 1.14397
Dipole moment mu (Debye): 1.9999
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1204.99
Zero-point vibrational energy (Hartree): 0.179683
Internal energy at 0 K (Hartree): -424.229776
Internal energy at 298.15 K (Hartree): -424.219701
Enthalpy at 298.15 K (Hartree): -424.218757
Free energy at 298.15 K (Hartree): -424.264485
Heat capacity at 298.15 K (cal/mol K): 37.28
Atomization energy at 0 K (kcal/mol): -1989.1646244421
Atomization energy at 298.15 K (kcal/mol): -2001.506471454
Atomization enthalpy at 298.15 K (kcal/mol): -2013.361371482
Atomization free energy at 298.15 K (kcal/mol): -1848.062950702