Molecule SMILES: CCC(O)CC1CCC1
Rotational constants A, B, C (GHz): 4.51359, 0.70628, 0.64181
Dipole moment mu (Debye): 1.3038
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1851.9412
Zero-point vibrational energy (Hartree): 0.228129
Internal energy at 0 K (Hartree): -389.488328
Internal energy at 298.15 K (Hartree): -389.477775
Enthalpy at 298.15 K (Hartree): -389.476831
Free energy at 298.15 K (Hartree): -389.524409
Heat capacity at 298.15 K (cal/mol K): 39.187
Atomization energy at 0 K (kcal/mol): -2287.3989443451
Atomization energy at 298.15 K (kcal/mol): -2302.99568054
Atomization enthalpy at 298.15 K (kcal/mol): -2317.222564588
Atomization free energy at 298.15 K (kcal/mol): -2120.672313081