Molecule SMILES: CC1=CN=C(OC=N)O1
Rotational constants A, B, C (GHz): 6.52221, 0.8784, 0.7779
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1413.7249
Zero-point vibrational energy (Hartree): 0.112519
Internal energy at 0 K (Hartree): -453.97998
Internal energy at 298.15 K (Hartree): -453.97163
Enthalpy at 298.15 K (Hartree): -453.970686
Free energy at 298.15 K (Hartree): -454.014059
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1535.8922834181
Atomization energy at 298.15 K (kcal/mol): -1543.984011973
Atomization enthalpy at 298.15 K (kcal/mol): -1552.280935971
Atomization free energy at 298.15 K (kcal/mol): -1433.891950486