Molecule SMILES: CCCC#CCN1CC1
Rotational constants A, B, C (GHz): 3.7726, 0.61372, 0.57103
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 2046.8804
Zero-point vibrational energy (Hartree): 0.192872
Internal energy at 0 K (Hartree): -367.157924
Internal energy at 298.15 K (Hartree): -367.147403
Enthalpy at 298.15 K (Hartree): -367.146459
Free energy at 298.15 K (Hartree): -367.196087
Heat capacity at 298.15 K (cal/mol K): 37.104
Atomization energy at 0 K (kcal/mol): -2068.481762042
Atomization energy at 298.15 K (kcal/mol): -2081.4329202931
Atomization enthalpy at 298.15 K (kcal/mol): -2093.880816326
Atomization free energy at 298.15 K (kcal/mol): -1923.0659639271