Molecule SMILES: CC1C2OC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.49035, 1.19393, 1.05802
Dipole moment mu (Debye): 3.5246
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1167.9898
Zero-point vibrational energy (Hartree): 0.135498
Internal energy at 0 K (Hartree): -421.793103
Internal energy at 298.15 K (Hartree): -421.785345
Enthalpy at 298.15 K (Hartree): -421.784401
Free energy at 298.15 K (Hartree): -421.82549
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1715.833626713
Atomization energy at 298.15 K (kcal/mol): -1726.075201102
Atomization enthalpy at 298.15 K (kcal/mol): -1735.55811711
Atomization free energy at 298.15 K (kcal/mol): -1600.016800619