Molecule SMILES: O=CC1OC11CCC=C1
Rotational constants A, B, C (GHz): 3.60451, 1.05577, 0.96786
Dipole moment mu (Debye): 3.1866
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1245.3032
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -421.828399
Internal energy at 298.15 K (Hartree): -421.820245
Enthalpy at 298.15 K (Hartree): -421.819301
Free energy at 298.15 K (Hartree): -421.86228
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1737.982184377
Atomization energy at 298.15 K (kcal/mol): -1747.975265202
Atomization enthalpy at 298.15 K (kcal/mol): -1757.45818121
Atomization free energy at 298.15 K (kcal/mol): -1623.102856729