Molecule SMILES: C#CC12C3C4NC1C4N23
Rotational constants A, B, C (GHz): 4.05018, 1.52798, 1.38107
Dipole moment mu (Debye): 1.9516
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 931.8004
Zero-point vibrational energy (Hartree): 0.113755
Internal energy at 0 K (Hartree): -379.526392
Internal energy at 298.15 K (Hartree): -379.519984
Enthalpy at 298.15 K (Hartree): -379.51904
Free energy at 298.15 K (Hartree): -379.557018
Heat capacity at 298.15 K (cal/mol K): 26.459
Atomization energy at 0 K (kcal/mol): -1524.613436652
Atomization energy at 298.15 K (kcal/mol): -1533.9250427031
Atomization enthalpy at 298.15 K (kcal/mol): -1542.221966701
Atomization free energy at 298.15 K (kcal/mol): -1420.9583624871