Molecule SMILES: CC1=COC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.68265, 0.93218, 0.84968
Dipole moment mu (Debye): 2.2031
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1365.5006
Zero-point vibrational energy (Hartree): 0.135805
Internal energy at 0 K (Hartree): -421.835479
Internal energy at 298.15 K (Hartree): -421.827255
Enthalpy at 298.15 K (Hartree): -421.826311
Free energy at 298.15 K (Hartree): -421.868887
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1742.4249480971
Atomization energy at 298.15 K (kcal/mol): -1752.374103292
Atomization enthalpy at 298.15 K (kcal/mol): -1761.8570193
Atomization free energy at 298.15 K (kcal/mol): -1627.248808692