Molecule SMILES: NCC(OC=N)C#N
Rotational constants A, B, C (GHz): 2.20777, 1.70301, 1.00534
Dipole moment mu (Debye): 3.1017
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1117.4944
Zero-point vibrational energy (Hartree): 0.118277
Internal energy at 0 K (Hartree): -395.972878
Internal energy at 298.15 K (Hartree): -395.964016
Enthalpy at 298.15 K (Hartree): -395.963072
Free energy at 298.15 K (Hartree): -396.00741
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1423.012826953
Atomization energy at 298.15 K (kcal/mol): -1430.782643391
Atomization enthalpy at 298.15 K (kcal/mol): -1439.080194898
Atomization free energy at 298.15 K (kcal/mol): -1323.68630987