Molecule SMILES: CC1C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.84637, 1.65784, 1.41417
Dipole moment mu (Debye): 3.7992
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 964.7875
Zero-point vibrational energy (Hartree): 0.152269
Internal energy at 0 K (Hartree): -384.935852
Internal energy at 298.15 K (Hartree): -384.92731
Enthalpy at 298.15 K (Hartree): -384.926365
Free energy at 298.15 K (Hartree): -384.968967
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1708.9153399881
Atomization energy at 298.15 K (kcal/mol): -1719.552872556
Atomization enthalpy at 298.15 K (kcal/mol): -1729.628784569
Atomization free energy at 298.15 K (kcal/mol): -1589.311497079