Molecule SMILES: CC(=O)C1COCO1
Rotational constants A, B, C (GHz): 3.96984, 1.61489, 1.26616
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 947.8676
Zero-point vibrational energy (Hartree): 0.129501
Internal energy at 0 K (Hartree): -420.889891
Internal energy at 298.15 K (Hartree): -420.881833
Enthalpy at 298.15 K (Hartree): -420.880889
Free energy at 298.15 K (Hartree): -420.924096
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1543.74116599
Atomization energy at 298.15 K (kcal/mol): -1552.904679917
Atomization enthalpy at 298.15 K (kcal/mol): -1561.795227429
Atomization free energy at 298.15 K (kcal/mol): -1437.936245991