Molecule SMILES: COCC(O)C(C)=NO
Rotational constants A, B, C (GHz): 3.38088, 0.7546, 0.71116
Dipole moment mu (Debye): 2.3482
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1663.7851
Zero-point vibrational energy (Hartree): 0.167246
Internal energy at 0 K (Hartree): -477.36815
Internal energy at 298.15 K (Hartree): -477.357189
Enthalpy at 298.15 K (Hartree): -477.356245
Free energy at 298.15 K (Hartree): -477.405015
Heat capacity at 298.15 K (cal/mol K): 38.297
Atomization energy at 0 K (kcal/mol): -1790.7155307011
Atomization energy at 298.15 K (kcal/mol): -1801.611596977
Atomization enthalpy at 298.15 K (kcal/mol): -1812.873501
Atomization free energy at 298.15 K (kcal/mol): -1657.08811666