Molecule SMILES: CCC(=O)CC1CCC1
Rotational constants A, B, C (GHz): 4.79351, 0.70881, 0.66741
Dipole moment mu (Debye): 2.3327
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1795.7133
Zero-point vibrational energy (Hartree): 0.204151
Internal energy at 0 K (Hartree): -388.310501
Internal energy at 298.15 K (Hartree): -388.300205
Enthalpy at 298.15 K (Hartree): -388.299261
Free energy at 298.15 K (Hartree): -388.347595
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -2176.153521316
Atomization energy at 298.15 K (kcal/mol): -2190.134421836
Atomization enthalpy at 298.15 K (kcal/mol): -2203.175313874
Atomization free energy at 298.15 K (kcal/mol): -2023.433518441