Molecule SMILES: CCC#CCCN1CC1
Rotational constants A, B, C (GHz): 7.0693, 0.46504, 0.46146
Dipole moment mu (Debye): 1.0734
Isotropic polarizability alpha (Bohr^3): 93.64
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 2461.4527
Zero-point vibrational energy (Hartree): 0.192808
Internal energy at 0 K (Hartree): -367.16023
Internal energy at 298.15 K (Hartree): -367.149649
Enthalpy at 298.15 K (Hartree): -367.148705
Free energy at 298.15 K (Hartree): -367.198371
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -2069.9287977961
Atomization energy at 298.15 K (kcal/mol): -2082.8423055071
Atomization enthalpy at 298.15 K (kcal/mol): -2095.29020154
Atomization free energy at 298.15 K (kcal/mol): -1924.4991944831