Molecule SMILES: CCC(=O)C1COCO1
Rotational constants A, B, C (GHz): 3.97504, 0.95218, 0.88142
Dipole moment mu (Debye): 2.6879
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1380.5668
Zero-point vibrational energy (Hartree): 0.158202
Internal energy at 0 K (Hartree): -460.176397
Internal energy at 298.15 K (Hartree): -460.16702
Enthalpy at 298.15 K (Hartree): -460.166076
Free energy at 298.15 K (Hartree): -460.212605
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1819.3355886821
Atomization energy at 298.15 K (kcal/mol): -1830.3377039791
Atomization enthalpy at 298.15 K (kcal/mol): -1841.006611997
Atomization free energy at 298.15 K (kcal/mol): -1692.289489033