Molecule SMILES: C1C2CC1C1OC2C=C1
Rotational constants A, B, C (GHz): 2.94949, 1.96275, 1.96031
Dipole moment mu (Debye): 1.451
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 845.0868
Zero-point vibrational energy (Hartree): 0.163897
Internal energy at 0 K (Hartree): -385.853701
Internal energy at 298.15 K (Hartree): -385.847853
Enthalpy at 298.15 K (Hartree): -385.846909
Free energy at 298.15 K (Hartree): -385.883401
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1890.1926499441
Atomization energy at 298.15 K (kcal/mol): -1903.4104995201
Atomization enthalpy at 298.15 K (kcal/mol): -1914.079407538
Atomization free energy at 298.15 K (kcal/mol): -1759.5747690671