Molecule SMILES: CCOC(=N)C(C)=NO
Rotational constants A, B, C (GHz): 3.88598, 0.8254, 0.68951
Dipole moment mu (Debye): 1.3745
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1621.552
Zero-point vibrational energy (Hartree): 0.156388
Internal energy at 0 K (Hartree): -456.319365
Internal energy at 298.15 K (Hartree): -456.308723
Enthalpy at 298.15 K (Hartree): -456.307779
Free energy at 298.15 K (Hartree): -456.356828
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -1748.1741855551
Atomization energy at 298.15 K (kcal/mol): -1758.381874458
Atomization enthalpy at 298.15 K (kcal/mol): -1769.050782476
Atomization free energy at 298.15 K (kcal/mol): -1621.555419535