Molecule SMILES: O=C1CNC=NC1C#C
Rotational constants A, B, C (GHz): 2.07668, 1.78436, 1.31633
Dipole moment mu (Debye): 4.1598
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1007.358
Zero-point vibrational energy (Hartree): 0.112572
Internal energy at 0 K (Hartree): -416.788099
Internal energy at 298.15 K (Hartree): -416.779769
Enthalpy at 298.15 K (Hartree): -416.778825
Free energy at 298.15 K (Hartree): -416.821595
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1552.161081752
Atomization energy at 298.15 K (kcal/mol): -1560.265987996
Atomization enthalpy at 298.15 K (kcal/mol): -1568.562911994
Atomization free energy at 298.15 K (kcal/mol): -1450.050934745