Molecule SMILES: C1C(CO1)N=C(C#N)N
Rotational constants A, B, C (GHz): 4.53994, 0.83819, 0.7608
Dipole moment mu (Debye): 4.5693
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1440.5143
Zero-point vibrational energy (Hartree): 0.123772
Internal energy at 0 K (Hartree): -434.046116
Internal energy at 298.15 K (Hartree): -434.037098
Enthalpy at 298.15 K (Hartree): -434.036154
Free energy at 298.15 K (Hartree): -434.081168
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1565.122280147
Atomization energy at 298.15 K (kcal/mol): -1573.683385434
Atomization enthalpy at 298.15 K (kcal/mol): -1582.573305437
Atomization free energy at 298.15 K (kcal/mol): -1456.994949339