Molecule SMILES: CC1C2OC1C2C
Rotational constants A, B, C (GHz): 4.97086, 2.2475, 1.89792
Dipole moment mu (Debye): 1.943
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 745.8129
Zero-point vibrational energy (Hartree): 0.147868
Internal energy at 0 K (Hartree): -309.651827
Internal energy at 298.15 K (Hartree): -309.645002
Enthalpy at 298.15 K (Hartree): -309.644058
Free energy at 298.15 K (Hartree): -309.682118
Heat capacity at 298.15 K (cal/mol K): 26.299
Atomization energy at 0 K (kcal/mol): -1571.210999974
Atomization energy at 298.15 K (kcal/mol): -1582.037412751
Atomization enthalpy at 298.15 K (kcal/mol): -1591.521583777
Atomization free energy at 298.15 K (kcal/mol): -1459.218213726