Molecule SMILES: CC(OC=N)C(C)=NO
Rotational constants A, B, C (GHz): 2.20724, 1.04177, 0.85745
Dipole moment mu (Debye): 2.9835
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1425.4291
Zero-point vibrational energy (Hartree): 0.155737
Internal energy at 0 K (Hartree): -456.307075
Internal energy at 298.15 K (Hartree): -456.296394
Enthalpy at 298.15 K (Hartree): -456.29545
Free energy at 298.15 K (Hartree): -456.343849
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1740.4620999451
Atomization energy at 298.15 K (kcal/mol): -1750.6453159971
Atomization enthalpy at 298.15 K (kcal/mol): -1761.3142240151
Atomization free energy at 298.15 K (kcal/mol): -1613.410980224