Molecule SMILES: NC(=NCC#N)C1CO1
Rotational constants A, B, C (GHz): 3.93762, 0.91108, 0.84569
Dipole moment mu (Debye): 2.0051
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1354.3537
Zero-point vibrational energy (Hartree): 0.123764
Internal energy at 0 K (Hartree): -434.056856
Internal energy at 298.15 K (Hartree): -434.047866
Enthalpy at 298.15 K (Hartree): -434.046922
Free energy at 298.15 K (Hartree): -434.091243
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1571.861726807
Atomization energy at 298.15 K (kcal/mol): -1580.440402346
Atomization enthalpy at 298.15 K (kcal/mol): -1589.330322349
Atomization free energy at 298.15 K (kcal/mol): -1463.317102514