Molecule SMILES: CCC1C2CN1C2C#C
Rotational constants A, B, C (GHz): 2.6928, 1.23064, 0.98078
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1281.6211
Zero-point vibrational energy (Hartree): 0.170527
Internal energy at 0 K (Hartree): -365.896754
Internal energy at 298.15 K (Hartree): -365.888059
Enthalpy at 298.15 K (Hartree): -365.887115
Free energy at 298.15 K (Hartree): -365.930214
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1904.937856426
Atomization energy at 298.15 K (kcal/mol): -1917.2577406231
Atomization enthalpy at 298.15 K (kcal/mol): -1928.519644646
Atomization free energy at 298.15 K (kcal/mol): -1769.941845256