Molecule SMILES: CCCCC#CC1CN1
Rotational constants A, B, C (GHz): 6.60304, 0.44469, 0.43148
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 95.12
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 2586.5679
Zero-point vibrational energy (Hartree): 0.193413
Internal energy at 0 K (Hartree): -367.166986
Internal energy at 298.15 K (Hartree): -367.156344
Enthalpy at 298.15 K (Hartree): -367.1554
Free energy at 298.15 K (Hartree): -367.205368
Heat capacity at 298.15 K (cal/mol K): 37.182
Atomization energy at 0 K (kcal/mol): -2074.1682486001
Atomization energy at 298.15 K (kcal/mol): -2087.0434782621
Atomization enthalpy at 298.15 K (kcal/mol): -2099.491374295
Atomization free energy at 298.15 K (kcal/mol): -1928.8898749561