Molecule SMILES: O=CNC(C#N)C1CN1
Rotational constants A, B, C (GHz): 1.8173, 1.52088, 0.92023
Dipole moment mu (Debye): 3.0708
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1236.8507
Zero-point vibrational energy (Hartree): 0.124394
Internal energy at 0 K (Hartree): -434.065403
Internal energy at 298.15 K (Hartree): -434.05639
Enthalpy at 298.15 K (Hartree): -434.055446
Free energy at 298.15 K (Hartree): -434.100304
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1577.22504623
Atomization energy at 298.15 K (kcal/mol): -1585.7892890621
Atomization enthalpy at 298.15 K (kcal/mol): -1594.679209065
Atomization free energy at 298.15 K (kcal/mol): -1469.002961563