Molecule SMILES: Cc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.5352, 2.18199, 1.71014
Dipole moment mu (Debye): 5.6376
Isotropic polarizability alpha (Bohr^3): 48.36
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 676.4726
Zero-point vibrational energy (Hartree): 0.078985
Internal energy at 0 K (Hartree): -376.604793
Internal energy at 298.15 K (Hartree): -376.598768
Enthalpy at 298.15 K (Hartree): -376.597824
Free energy at 298.15 K (Hartree): -376.634607
Heat capacity at 298.15 K (cal/mol K): 21.512
Atomization energy at 0 K (kcal/mol): -1108.497786045
Atomization energy at 298.15 K (kcal/mol): -1114.493007031
Atomization enthalpy at 298.15 K (kcal/mol): -1120.419202027
Atomization free energy at 298.15 K (kcal/mol): -1035.44632581