Molecule SMILES: N#CC#CC1CCO1
Rotational constants A, B, C (GHz): 8.35556, 0.84045, 0.81886
Dipole moment mu (Debye): 5.2698
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1328.0556
Zero-point vibrational energy (Hartree): 0.095699
Internal energy at 0 K (Hartree): -361.422527
Internal energy at 298.15 K (Hartree): -361.415026
Enthalpy at 298.15 K (Hartree): -361.414082
Free energy at 298.15 K (Hartree): -361.455545
Heat capacity at 298.15 K (cal/mol K): 25.558
Atomization energy at 0 K (kcal/mol): -1375.55620381
Atomization energy at 298.15 K (kcal/mol): -1382.4042095271
Atomization enthalpy at 298.15 K (kcal/mol): -1389.515769024
Atomization free energy at 298.15 K (kcal/mol): -1289.266813711