Molecule SMILES: O=C1C2C3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.62961, 1.88151, 1.36501
Dipole moment mu (Debye): 4.7404
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 926.7935
Zero-point vibrational energy (Hartree): 0.11355
Internal energy at 0 K (Hartree): -420.645294
Internal energy at 298.15 K (Hartree): -420.638644
Enthalpy at 298.15 K (Hartree): -420.6377
Free energy at 298.15 K (Hartree): -420.676493
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1623.424768846
Atomization energy at 298.15 K (kcal/mol): -1632.584517719
Atomization enthalpy at 298.15 K (kcal/mol): -1640.881441717
Atomization free energy at 298.15 K (kcal/mol): -1520.233423832