Molecule SMILES: CCC(O)C(C)=NO
Rotational constants A, B, C (GHz): 3.80794, 1.07339, 1.01141
Dipole moment mu (Debye): 1.7157
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1248.7816
Zero-point vibrational energy (Hartree): 0.16182
Internal energy at 0 K (Hartree): -402.163413
Internal energy at 298.15 K (Hartree): -402.153172
Enthalpy at 298.15 K (Hartree): -402.152228
Free energy at 298.15 K (Hartree): -402.198982
Heat capacity at 298.15 K (cal/mol K): 35.823
Atomization energy at 0 K (kcal/mol): -1702.7651242791
Atomization energy at 298.15 K (kcal/mol): -1713.224444291
Atomization enthalpy at 298.15 K (kcal/mol): -1723.893979818
Atomization free energy at 298.15 K (kcal/mol): -1577.707600651