Molecule SMILES: ON=C1CNC1C#N
Rotational constants A, B, C (GHz): 3.46957, 1.53059, 1.12851
Dipole moment mu (Debye): 4.7936
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 988.0729
Zero-point vibrational energy (Hartree): 0.095305
Internal energy at 0 K (Hartree): -394.711391
Internal energy at 298.15 K (Hartree): -394.703873
Enthalpy at 298.15 K (Hartree): -394.702929
Free energy at 298.15 K (Hartree): -394.743598
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1259.270000984
Atomization energy at 298.15 K (kcal/mol): -1266.10608403
Atomization enthalpy at 298.15 K (kcal/mol): -1273.217643527
Atomization free energy at 298.15 K (kcal/mol): -1171.855487248