Molecule SMILES: O=C1NC=NC1CC#C
Rotational constants A, B, C (GHz): 3.42788, 1.13749, 0.89002
Dipole moment mu (Debye): 2.8231
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1235.5164
Zero-point vibrational energy (Hartree): 0.112562
Internal energy at 0 K (Hartree): -416.819628
Internal energy at 298.15 K (Hartree): -416.811433
Enthalpy at 298.15 K (Hartree): -416.810489
Free energy at 298.15 K (Hartree): -416.853011
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1571.945813013
Atomization energy at 298.15 K (kcal/mol): -1580.1354329721
Atomization enthalpy at 298.15 K (kcal/mol): -1588.43235697
Atomization free energy at 298.15 K (kcal/mol): -1469.764757489