Molecule SMILES: CC1C2OC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.31049, 1.82931, 1.33993
Dipole moment mu (Debye): 4.0917
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 970.1516
Zero-point vibrational energy (Hartree): 0.112594
Internal energy at 0 K (Hartree): -457.788793
Internal energy at 298.15 K (Hartree): -457.781448
Enthalpy at 298.15 K (Hartree): -457.780504
Free energy at 298.15 K (Hartree): -457.820612
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1576.7958300741
Atomization energy at 298.15 K (kcal/mol): -1585.518832683
Atomization enthalpy at 298.15 K (kcal/mol): -1593.815756681
Atomization free energy at 298.15 K (kcal/mol): -1473.7375169681