Molecule SMILES: N=CN1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.57625, 1.32717, 1.00708
Dipole moment mu (Debye): 1.5426
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1176.3377
Zero-point vibrational energy (Hartree): 0.10939
Internal energy at 0 K (Hartree): -379.563007
Internal energy at 298.15 K (Hartree): -379.553972
Enthalpy at 298.15 K (Hartree): -379.553028
Free energy at 298.15 K (Hartree): -379.596711
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1547.589678687
Atomization energy at 298.15 K (kcal/mol): -1555.252818595
Atomization enthalpy at 298.15 K (kcal/mol): -1563.549742593
Atomization free energy at 298.15 K (kcal/mol): -1445.866077224