Molecule SMILES: CCC#CC1C(C)N1C
Rotational constants A, B, C (GHz): 2.74178, 0.81311, 0.80328
Dipole moment mu (Debye): 1.6667
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1638.0131
Zero-point vibrational energy (Hartree): 0.191701
Internal energy at 0 K (Hartree): -367.164018
Internal energy at 298.15 K (Hartree): -367.153025
Enthalpy at 298.15 K (Hartree): -367.152081
Free energy at 298.15 K (Hartree): -367.202552
Heat capacity at 298.15 K (cal/mol K): 38.658
Atomization energy at 0 K (kcal/mol): -2072.3058018881
Atomization energy at 298.15 K (kcal/mol): -2084.9607758911
Atomization enthalpy at 298.15 K (kcal/mol): -2097.408671924
Atomization free energy at 298.15 K (kcal/mol): -1927.1228096121