Molecule SMILES: CC1C2C3CN1C23C#C
Rotational constants A, B, C (GHz): 3.86979, 1.2553, 1.16858
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1116.9301
Zero-point vibrational energy (Hartree): 0.147355
Internal energy at 0 K (Hartree): -364.706258
Internal energy at 298.15 K (Hartree): -364.698342
Enthalpy at 298.15 K (Hartree): -364.697398
Free energy at 298.15 K (Hartree): -364.738381
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1785.742521876
Atomization energy at 298.15 K (kcal/mol): -1796.7741300961
Atomization enthalpy at 298.15 K (kcal/mol): -1806.850042109
Atomization free energy at 298.15 K (kcal/mol): -1663.2784929451