Molecule SMILES: CC(=O)C1CC(C1)=NO
Rotational constants A, B, C (GHz): 4.64754, 0.81237, 0.74795
Dipole moment mu (Debye): 2.6679
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1512.1002
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -439.05397
Internal energy at 298.15 K (Hartree): -439.044412
Enthalpy at 298.15 K (Hartree): -439.043468
Free energy at 298.15 K (Hartree): -439.0896
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1730.5832257581
Atomization energy at 298.15 K (kcal/mol): -1740.5832091821
Atomization enthalpy at 298.15 K (kcal/mol): -1750.659121195
Atomization free energy at 298.15 K (kcal/mol): -1609.8078235461