Molecule SMILES: CCN=c1oc(no1)N
Rotational constants A, B, C (GHz): 6.23723, 0.83046, 0.74625
Dipole moment mu (Debye): 3.1725
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1502.5585
Zero-point vibrational energy (Hartree): 0.123514
Internal energy at 0 K (Hartree): -471.19393
Internal energy at 298.15 K (Hartree): -471.185083
Enthalpy at 298.15 K (Hartree): -471.184139
Free energy at 298.15 K (Hartree): -471.228857
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1521.2010427101
Atomization energy at 298.15 K (kcal/mol): -1529.868824527
Atomization enthalpy at 298.15 K (kcal/mol): -1538.75874453
Atomization free energy at 298.15 K (kcal/mol): -1412.739249605