Molecule SMILES: CCC1CN1CCC#C
Rotational constants A, B, C (GHz): 4.04247, 0.65278, 0.59512
Dipole moment mu (Debye): 1.4769
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1918.3089
Zero-point vibrational energy (Hartree): 0.191852
Internal energy at 0 K (Hartree): -367.151715
Internal energy at 298.15 K (Hartree): -367.141237
Enthalpy at 298.15 K (Hartree): -367.140293
Free energy at 298.15 K (Hartree): -367.188127
Heat capacity at 298.15 K (cal/mol K): 37.956
Atomization energy at 0 K (kcal/mol): -2064.585558661
Atomization energy at 298.15 K (kcal/mol): -2077.563699799
Atomization enthalpy at 298.15 K (kcal/mol): -2090.011595832
Atomization free energy at 298.15 K (kcal/mol): -1918.0709922871