Molecule SMILES: CC(C=O)C(C)=NO
Rotational constants A, B, C (GHz): 3.04281, 1.4126, 1.09958
Dipole moment mu (Debye): 2.1285
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1093.2304
Zero-point vibrational energy (Hartree): 0.138306
Internal energy at 0 K (Hartree): -400.974371
Internal energy at 298.15 K (Hartree): -400.964779
Enthalpy at 298.15 K (Hartree): -400.963835
Free energy at 298.15 K (Hartree): -401.009486
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1584.4821878151
Atomization energy at 298.15 K (kcal/mol): -1593.57165568
Atomization enthalpy at 298.15 K (kcal/mol): -1603.055199197
Atomization free energy at 298.15 K (kcal/mol): -1472.510736873