Molecule SMILES: CC1C2N3C1CC23C#C
Rotational constants A, B, C (GHz): 4.54622, 1.17496, 1.05454
Dipole moment mu (Debye): 1.8637
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1171.5716
Zero-point vibrational energy (Hartree): 0.14735
Internal energy at 0 K (Hartree): -364.724694
Internal energy at 298.15 K (Hartree): -364.71679
Enthalpy at 298.15 K (Hartree): -364.715846
Free energy at 298.15 K (Hartree): -364.756719
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1797.3112778
Atomization energy at 298.15 K (kcal/mol): -1808.3504161281
Atomization enthalpy at 298.15 K (kcal/mol): -1818.426328141
Atomization free energy at 298.15 K (kcal/mol): -1674.785752987