Molecule SMILES: CC(=N)OCC(C)=NO
Rotational constants A, B, C (GHz): 4.15044, 0.70477, 0.66266
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1725.5015
Zero-point vibrational energy (Hartree): 0.155908
Internal energy at 0 K (Hartree): -456.318047
Internal energy at 298.15 K (Hartree): -456.307292
Enthalpy at 298.15 K (Hartree): -456.306347
Free energy at 298.15 K (Hartree): -456.355816
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1747.347128693
Atomization energy at 298.15 K (kcal/mol): -1757.483909079
Atomization enthalpy at 298.15 K (kcal/mol): -1768.152189588
Atomization free energy at 298.15 K (kcal/mol): -1620.920380427