Molecule SMILES: CN1C2C3C2C1C3C#C
Rotational constants A, B, C (GHz): 3.72589, 1.31542, 1.14957
Dipole moment mu (Debye): 0.6601
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1101.5949
Zero-point vibrational energy (Hartree): 0.146983
Internal energy at 0 K (Hartree): -364.699976
Internal energy at 298.15 K (Hartree): -364.69213
Enthalpy at 298.15 K (Hartree): -364.691185
Free energy at 298.15 K (Hartree): -364.732024
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1781.800510338
Atomization energy at 298.15 K (kcal/mol): -1792.8760441881
Atomization enthalpy at 298.15 K (kcal/mol): -1802.951328692
Atomization free energy at 298.15 K (kcal/mol): -1659.289418232