Molecule SMILES: C1CC(C1)(CO)C=O
Rotational constants A, B, C (GHz): 3.06003, 1.72935, 1.38918
Dipole moment mu (Debye): 2.9705
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 951.4903
Zero-point vibrational energy (Hartree): 0.153237
Internal energy at 0 K (Hartree): -384.937283
Internal energy at 298.15 K (Hartree): -384.929103
Enthalpy at 298.15 K (Hartree): -384.928159
Free energy at 298.15 K (Hartree): -384.969938
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1709.813305367
Atomization energy at 298.15 K (kcal/mol): -1720.6779961931
Atomization enthalpy at 298.15 K (kcal/mol): -1730.754535715
Atomization free energy at 298.15 K (kcal/mol): -1589.920808318