Molecule SMILES: OC(C#N)C(=N)N1CC1
Rotational constants A, B, C (GHz): 2.46143, 1.30205, 0.98526
Dipole moment mu (Debye): 6.1717
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1201.902
Zero-point vibrational energy (Hartree): 0.123699
Internal energy at 0 K (Hartree): -434.042066
Internal energy at 298.15 K (Hartree): -434.033225
Enthalpy at 298.15 K (Hartree): -434.032281
Free energy at 298.15 K (Hartree): -434.076576
Heat capacity at 298.15 K (cal/mol K): 31.606
Atomization energy at 0 K (kcal/mol): -1562.580868697
Atomization energy at 298.15 K (kcal/mol): -1571.253043077
Atomization enthalpy at 298.15 K (kcal/mol): -1580.14296308
Atomization free energy at 298.15 K (kcal/mol): -1454.113428011