Molecule SMILES: CC1=C(OC=N)ON=C1
Rotational constants A, B, C (GHz): 3.23654, 1.18052, 0.87324
Dipole moment mu (Debye): 1.32
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1263.9555
Zero-point vibrational energy (Hartree): 0.111814
Internal energy at 0 K (Hartree): -453.93569
Internal energy at 298.15 K (Hartree): -453.927146
Enthalpy at 298.15 K (Hartree): -453.926202
Free energy at 298.15 K (Hartree): -453.97033
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1508.0999098081
Atomization energy at 298.15 K (kcal/mol): -1516.0699016171
Atomization enthalpy at 298.15 K (kcal/mol): -1524.3668256151
Atomization free energy at 298.15 K (kcal/mol): -1406.4516094251