Molecule SMILES: COC1CCC(CO)=C1
Rotational constants A, B, C (GHz): 2.73769, 0.99298, 0.75984
Dipole moment mu (Debye): 1.9808
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1526.5892
Zero-point vibrational energy (Hartree): 0.181587
Internal energy at 0 K (Hartree): -424.222719
Internal energy at 298.15 K (Hartree): -424.212845
Enthalpy at 298.15 K (Hartree): -424.211901
Free energy at 298.15 K (Hartree): -424.258141
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1984.7362934291
Atomization energy at 298.15 K (kcal/mol): -1997.2042697501
Atomization enthalpy at 298.15 K (kcal/mol): -2009.059169778
Atomization free energy at 298.15 K (kcal/mol): -1844.0820336061