Molecule SMILES: CC12OC1(CC2=O)C=O
Rotational constants A, B, C (GHz): 3.07709, 1.36776, 1.11054
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1074.8695
Zero-point vibrational energy (Hartree): 0.109013
Internal energy at 0 K (Hartree): -457.751046
Internal energy at 298.15 K (Hartree): -457.74252
Enthalpy at 298.15 K (Hartree): -457.741576
Free energy at 298.15 K (Hartree): -457.784441
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1553.1092478511
Atomization energy at 298.15 K (kcal/mol): -1561.091162331
Atomization enthalpy at 298.15 K (kcal/mol): -1569.388086329
Atomization free energy at 298.15 K (kcal/mol): -1451.0398889291