Molecule SMILES: COC1=NON=CC1=N
Rotational constants A, B, C (GHz): 2.71444, 1.61163, 1.01773
Dipole moment mu (Debye): 1.0057
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1091.5675
Zero-point vibrational energy (Hartree): 0.100357
Internal energy at 0 K (Hartree): -469.923926
Internal energy at 298.15 K (Hartree): -469.916171
Enthalpy at 298.15 K (Hartree): -469.915227
Free energy at 298.15 K (Hartree): -469.9565
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1352.113722588
Atomization energy at 298.15 K (kcal/mol): -1359.689638745
Atomization enthalpy at 298.15 K (kcal/mol): -1367.393566738
Atomization free energy at 298.15 K (kcal/mol): -1255.546362578