Molecule SMILES: CC1C2OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.85155, 1.59577, 1.27638
Dipole moment mu (Debye): 3.6485
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1021.1407
Zero-point vibrational energy (Hartree): 0.136806
Internal energy at 0 K (Hartree): -421.82846
Internal energy at 298.15 K (Hartree): -421.821086
Enthalpy at 298.15 K (Hartree): -421.820141
Free energy at 298.15 K (Hartree): -421.860061
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1738.0204624261
Atomization energy at 298.15 K (kcal/mol): -1748.503000271
Atomization enthalpy at 298.15 K (kcal/mol): -1757.98528877
Atomization free energy at 298.15 K (kcal/mol): -1621.710414258