Molecule SMILES: C1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 5.76933, 2.1087, 1.60265
Dipole moment mu (Debye): 1.5763
Isotropic polarizability alpha (Bohr^3): 53.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 721.4989
Zero-point vibrational energy (Hartree): 0.100767
Internal energy at 0 K (Hartree): -344.506029
Internal energy at 298.15 K (Hartree): -344.499521
Enthalpy at 298.15 K (Hartree): -344.498577
Free energy at 298.15 K (Hartree): -344.538796
Heat capacity at 298.15 K (cal/mol K): 23.054
Atomization energy at 0 K (kcal/mol): -1343.7308298571
Atomization energy at 298.15 K (kcal/mol): -1351.2013245021
Atomization enthalpy at 298.15 K (kcal/mol): -1358.313511508
Atomization free energy at 298.15 K (kcal/mol): -1259.777655765