Molecule SMILES: CN1C2C=CCC12C#C
Rotational constants A, B, C (GHz): 2.72953, 1.49159, 1.25601
Dipole moment mu (Debye): 1.6639
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1071.2542
Zero-point vibrational energy (Hartree): 0.146703
Internal energy at 0 K (Hartree): -364.754175
Internal energy at 298.15 K (Hartree): -364.745906
Enthalpy at 298.15 K (Hartree): -364.744961
Free energy at 298.15 K (Hartree): -364.786502
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1815.810870629
Atomization energy at 298.15 K (kcal/mol): -1826.620968172
Atomization enthalpy at 298.15 K (kcal/mol): -1836.696252676
Atomization free energy at 298.15 K (kcal/mol): -1693.474853534