Molecule SMILES: CC1C2OC1C(CO)=C2
Rotational constants A, B, C (GHz): 4.19553, 1.00152, 0.95788
Dipole moment mu (Debye): 0.7666
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1301.009
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -422.973469
Internal energy at 298.15 K (Hartree): -422.96506
Enthalpy at 298.15 K (Hartree): -422.964116
Free energy at 298.15 K (Hartree): -423.006494
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1828.6722950931
Atomization energy at 298.15 K (kcal/mol): -1840.282466611
Atomization enthalpy at 298.15 K (kcal/mol): -1850.951374629
Atomization free energy at 298.15 K (kcal/mol): -1699.884857969