Molecule SMILES: OC12COCC1C=CC2
Rotational constants A, B, C (GHz): 2.25494, 1.89368, 1.43726
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 987.2956
Zero-point vibrational energy (Hartree): 0.161115
Internal energy at 0 K (Hartree): -423.038364
Internal energy at 298.15 K (Hartree): -423.030711
Enthalpy at 298.15 K (Hartree): -423.029767
Free energy at 298.15 K (Hartree): -423.070601
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1869.3944916481
Atomization energy at 298.15 K (kcal/mol): -1881.47905997
Atomization enthalpy at 298.15 K (kcal/mol): -1892.147967988
Atomization free energy at 298.15 K (kcal/mol): -1740.112577432