Molecule SMILES: CCC1CC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.95821, 1.41857, 0.9104
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1303.7804
Zero-point vibrational energy (Hartree): 0.156276
Internal energy at 0 K (Hartree): -423.046657
Internal energy at 298.15 K (Hartree): -423.037109
Enthalpy at 298.15 K (Hartree): -423.036165
Free energy at 298.15 K (Hartree): -423.082067
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1874.5984237851
Atomization energy at 298.15 K (kcal/mol): -1885.4938625521
Atomization enthalpy at 298.15 K (kcal/mol): -1896.16277057
Atomization free energy at 298.15 K (kcal/mol): -1747.3075956261