Molecule SMILES: N=C(C#C)N1CC1C#C
Rotational constants A, B, C (GHz): 2.96991, 1.21431, 1.0368
Dipole moment mu (Debye): 2.9566
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1165.4813
Zero-point vibrational energy (Hartree): 0.109989
Internal energy at 0 K (Hartree): -379.565815
Internal energy at 298.15 K (Hartree): -379.556948
Enthalpy at 298.15 K (Hartree): -379.556004
Free energy at 298.15 K (Hartree): -379.599716
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1549.351723959
Atomization energy at 298.15 K (kcal/mol): -1557.120285379
Atomization enthalpy at 298.15 K (kcal/mol): -1565.417209377
Atomization free energy at 298.15 K (kcal/mol): -1447.751741769