Molecule SMILES: O=C1NC=NCC1C#C
Rotational constants A, B, C (GHz): 2.07258, 1.84837, 1.28081
Dipole moment mu (Debye): 1.4126
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1007.1459
Zero-point vibrational energy (Hartree): 0.113607
Internal energy at 0 K (Hartree): -416.817626
Internal energy at 298.15 K (Hartree): -416.809746
Enthalpy at 298.15 K (Hartree): -416.808802
Free energy at 298.15 K (Hartree): -416.850241
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1570.689539995
Atomization energy at 298.15 K (kcal/mol): -1579.076825289
Atomization enthalpy at 298.15 K (kcal/mol): -1587.373749287
Atomization free energy at 298.15 K (kcal/mol): -1468.026557559