Molecule SMILES: O=CC1CCCC1C=O
Rotational constants A, B, C (GHz): 1.75806, 1.61794, 0.91729
Dipole moment mu (Debye): 4.3769
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1267.5601
Zero-point vibrational energy (Hartree): 0.158561
Internal energy at 0 K (Hartree): -423.055706
Internal energy at 298.15 K (Hartree): -423.046714
Enthalpy at 298.15 K (Hartree): -423.04577
Free energy at 298.15 K (Hartree): -423.091279
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1880.2767527261
Atomization energy at 298.15 K (kcal/mol): -1891.5210864971
Atomization enthalpy at 298.15 K (kcal/mol): -1902.189994515
Atomization free energy at 298.15 K (kcal/mol): -1753.0882085341