Molecule SMILES: CCOC(=N)C(N)=O
Rotational constants A, B, C (GHz): 4.30238, 1.22473, 0.96482
Dipole moment mu (Debye): 4.0719
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1175.4213
Zero-point vibrational energy (Hartree): 0.129749
Internal energy at 0 K (Hartree): -417.105655
Internal energy at 298.15 K (Hartree): -417.096702
Enthalpy at 298.15 K (Hartree): -417.095758
Free energy at 298.15 K (Hartree): -417.139792
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1518.2599080271
Atomization energy at 298.15 K (kcal/mol): -1526.8611738901
Atomization enthalpy at 298.15 K (kcal/mol): -1535.751721402
Atomization free energy at 298.15 K (kcal/mol): -1412.05212725