Molecule SMILES: CCC1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.90343, 1.22023, 0.90381
Dipole moment mu (Debye): 4.3963
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1423
Electronic spatial extent r2 (Bohr^2): 1297.3413
Zero-point vibrational energy (Hartree): 0.158349
Internal energy at 0 K (Hartree): -423.073554
Internal energy at 298.15 K (Hartree): -423.064552
Enthalpy at 298.15 K (Hartree): -423.063608
Free energy at 298.15 K (Hartree): -423.107737
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1891.4765333581
Atomization energy at 298.15 K (kcal/mol): -1902.7145920391
Atomization enthalpy at 298.15 K (kcal/mol): -1913.383500057
Atomization free energy at 298.15 K (kcal/mol): -1763.4157516561