Molecule SMILES: N#CC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 6.28586, 1.74107, 1.67406
Dipole moment mu (Debye): 3.377
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 748.5763
Zero-point vibrational energy (Hartree): 0.084676
Internal energy at 0 K (Hartree): -340.268272
Internal energy at 298.15 K (Hartree): -340.262644
Enthalpy at 298.15 K (Hartree): -340.2617
Free energy at 298.15 K (Hartree): -340.297968
Heat capacity at 298.15 K (cal/mol K): 21.776
Atomization energy at 0 K (kcal/mol): -1266.831484434
Atomization energy at 298.15 K (kcal/mol): -1273.9662617641
Atomization enthalpy at 298.15 K (kcal/mol): -1280.484825256
Atomization free energy at 298.15 K (kcal/mol): -1185.090907076