Molecule SMILES: OC1CC(CC=O)C1=O
Rotational constants A, B, C (GHz): 4.11376, 0.86621, 0.75804
Dipole moment mu (Debye): 2.3677
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1440.9073
Zero-point vibrational energy (Hartree): 0.133006
Internal energy at 0 K (Hartree): -458.97012
Internal energy at 298.15 K (Hartree): -458.960692
Enthalpy at 298.15 K (Hartree): -458.959748
Free energy at 298.15 K (Hartree): -459.005535
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1690.2375346031
Atomization energy at 298.15 K (kcal/mol): -1699.430541453
Atomization enthalpy at 298.15 K (kcal/mol): -1708.913457461
Atomization free energy at 298.15 K (kcal/mol): -1576.0647820891