Molecule SMILES: CC1=C2CCC2C2OC12
Rotational constants A, B, C (GHz): 2.359, 1.96574, 1.25693
Dipole moment mu (Debye): 1.4377
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1039.536
Zero-point vibrational energy (Hartree): 0.160124
Internal energy at 0 K (Hartree): -385.856148
Internal energy at 298.15 K (Hartree): -385.848505
Enthalpy at 298.15 K (Hartree): -385.847561
Free energy at 298.15 K (Hartree): -385.888037
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1891.7281644671
Atomization energy at 298.15 K (kcal/mol): -1903.8196353881
Atomization enthalpy at 298.15 K (kcal/mol): -1914.488543406
Atomization free energy at 298.15 K (kcal/mol): -1762.4839007911