Molecule SMILES: OC1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.98423, 2.50412, 1.81192
Dipole moment mu (Debye): 1.7762
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 766.2272
Zero-point vibrational energy (Hartree): 0.130376
Internal energy at 0 K (Hartree): -383.699002
Internal energy at 298.15 K (Hartree): -383.691934
Enthalpy at 298.15 K (Hartree): -383.69099
Free energy at 298.15 K (Hartree): -383.729703
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1560.6324532521
Atomization energy at 298.15 K (kcal/mol): -1570.4178285981
Atomization enthalpy at 298.15 K (kcal/mol): -1579.30837611
Atomization free energy at 298.15 K (kcal/mol): -1452.884765389