Molecule SMILES: C#CC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 4.19555, 1.28863, 1.15385
Dipole moment mu (Debye): 0.9557
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1072.6674
Zero-point vibrational energy (Hartree): 0.136952
Internal energy at 0 K (Hartree): -380.779081
Internal energy at 298.15 K (Hartree): -380.771702
Enthalpy at 298.15 K (Hartree): -380.770758
Free energy at 298.15 K (Hartree): -380.810621
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1682.8354384391
Atomization energy at 298.15 K (kcal/mol): -1693.3148387391
Atomization enthalpy at 298.15 K (kcal/mol): -1702.797754747
Atomization free energy at 298.15 K (kcal/mol): -1566.3829457281