Molecule SMILES: OC1CCC1CC=O
Rotational constants A, B, C (GHz): 3.79836, 1.24007, 1.05018
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1126.357
Zero-point vibrational energy (Hartree): 0.152647
Internal energy at 0 K (Hartree): -384.935005
Internal energy at 298.15 K (Hartree): -384.926579
Enthalpy at 298.15 K (Hartree): -384.925635
Free energy at 298.15 K (Hartree): -384.968765
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1708.383839865
Atomization energy at 298.15 K (kcal/mol): -1719.0941634771
Atomization enthalpy at 298.15 K (kcal/mol): -1729.170702999
Atomization free energy at 298.15 K (kcal/mol): -1589.184740261