Molecule SMILES: O=CC1OC2CCC=C12
Rotational constants A, B, C (GHz): 3.48902, 1.23171, 1.01447
Dipole moment mu (Debye): 3.0438
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1166.6537
Zero-point vibrational energy (Hartree): 0.135669
Internal energy at 0 K (Hartree): -421.797896
Internal energy at 298.15 K (Hartree): -421.790107
Enthalpy at 298.15 K (Hartree): -421.789162
Free energy at 298.15 K (Hartree): -421.830864
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1718.84127735
Atomization energy at 298.15 K (kcal/mol): -1729.06339896
Atomization enthalpy at 298.15 K (kcal/mol): -1738.545687459
Atomization free energy at 298.15 K (kcal/mol): -1603.389033985