Molecule SMILES: CC1=CC2OC2(CO)C1
Rotational constants A, B, C (GHz): 2.91818, 1.21046, 1.0136
Dipole moment mu (Debye): 1.8911
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1240.5338
Zero-point vibrational energy (Hartree): 0.158258
Internal energy at 0 K (Hartree): -423.018608
Internal energy at 298.15 K (Hartree): -423.009838
Enthalpy at 298.15 K (Hartree): -423.008894
Free energy at 298.15 K (Hartree): -423.051991
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1856.997423844
Atomization energy at 298.15 K (kcal/mol): -1868.381064613
Atomization enthalpy at 298.15 K (kcal/mol): -1879.049972631
Atomization free energy at 298.15 K (kcal/mol): -1728.434634942