Molecule SMILES: CN1CC1CCCC#C
Rotational constants A, B, C (GHz): 4.24455, 0.61991, 0.58018
Dipole moment mu (Debye): 1.3027
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1943.567
Zero-point vibrational energy (Hartree): 0.191943
Internal energy at 0 K (Hartree): -367.148116
Internal energy at 298.15 K (Hartree): -367.137711
Enthalpy at 298.15 K (Hartree): -367.136767
Free energy at 298.15 K (Hartree): -367.184374
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -2062.32715377
Atomization energy at 298.15 K (kcal/mol): -2075.3511030651
Atomization enthalpy at 298.15 K (kcal/mol): -2087.798999098
Atomization free energy at 298.15 K (kcal/mol): -1915.71595101