Molecule SMILES: OC1CN=C2C1C1CN21
Rotational constants A, B, C (GHz): 3.39473, 1.58554, 1.30941
Dipole moment mu (Debye): 3.1166
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 979.6623
Zero-point vibrational energy (Hartree): 0.137656
Internal energy at 0 K (Hartree): -417.940434
Internal energy at 298.15 K (Hartree): -417.933366
Enthalpy at 298.15 K (Hartree): -417.932422
Free energy at 298.15 K (Hartree): -417.971662
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1647.410045353
Atomization energy at 298.15 K (kcal/mol): -1658.083973443
Atomization enthalpy at 298.15 K (kcal/mol): -1667.566889451
Atomization free energy at 298.15 K (kcal/mol): -1530.505746162