Molecule SMILES: C#CC1NC11CCCC1
Rotational constants A, B, C (GHz): 3.39231, 1.11679, 0.96191
Dipole moment mu (Debye): 1.8909
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1281.9941
Zero-point vibrational energy (Hartree): 0.171609
Internal energy at 0 K (Hartree): -365.970115
Internal energy at 298.15 K (Hartree): -365.961552
Enthalpy at 298.15 K (Hartree): -365.960608
Free energy at 298.15 K (Hartree): -366.003737
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1950.972544175
Atomization energy at 298.15 K (kcal/mol): -1963.37525956
Atomization enthalpy at 298.15 K (kcal/mol): -1974.637163583
Atomization free energy at 298.15 K (kcal/mol): -1816.078189463