Molecule SMILES: CN1C(CC1C#C)C#C
Rotational constants A, B, C (GHz): 3.60097, 1.06331, 0.91646
Dipole moment mu (Debye): 0.6396
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1289.8226
Zero-point vibrational energy (Hartree): 0.144882
Internal energy at 0 K (Hartree): -364.714459
Internal energy at 298.15 K (Hartree): -364.705046
Enthalpy at 298.15 K (Hartree): -364.704102
Free energy at 298.15 K (Hartree): -364.748545
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1790.888723185
Atomization energy at 298.15 K (kcal/mol): -1800.980950432
Atomization enthalpy at 298.15 K (kcal/mol): -1811.056862445
Atomization free energy at 298.15 K (kcal/mol): -1669.656494421