Molecule SMILES: CC1C2C=CC1C2O
Rotational constants A, B, C (GHz): 3.16795, 2.10548, 1.6925
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 845.9381
Zero-point vibrational energy (Hartree): 0.154543
Internal energy at 0 K (Hartree): -347.768905
Internal energy at 298.15 K (Hartree): -347.761767
Enthalpy at 298.15 K (Hartree): -347.760822
Free energy at 298.15 K (Hartree): -347.799606
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1740.8304477281
Atomization energy at 298.15 K (kcal/mol): -1752.3496304411
Atomization enthalpy at 298.15 K (kcal/mol): -1762.425542454
Atomization free energy at 298.15 K (kcal/mol): -1619.967821765