Molecule SMILES: CC(OC=N)C=O
Rotational constants A, B, C (GHz): 6.80451, 1.37144, 1.19942
Dipole moment mu (Debye): 3.0597
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 945.7892
Zero-point vibrational energy (Hartree): 0.110468
Internal energy at 0 K (Hartree): -361.716824
Internal energy at 298.15 K (Hartree): -361.708768
Enthalpy at 298.15 K (Hartree): -361.707823
Free energy at 298.15 K (Hartree): -361.750142
Heat capacity at 298.15 K (cal/mol K): 26.639
Atomization energy at 0 K (kcal/mol): -1327.059798254
Atomization energy at 298.15 K (kcal/mol): -1334.446834202
Atomization enthalpy at 298.15 K (kcal/mol): -1342.151389704
Atomization free energy at 298.15 K (kcal/mol): -1236.458793816