Molecule SMILES: CC#CCCN1CC1C
Rotational constants A, B, C (GHz): 4.37398, 0.57238, 0.53099
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 2146.2325
Zero-point vibrational energy (Hartree): 0.191783
Internal energy at 0 K (Hartree): -367.162983
Internal energy at 298.15 K (Hartree): -367.152
Enthalpy at 298.15 K (Hartree): -367.151056
Free energy at 298.15 K (Hartree): -367.201774
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -2071.656330073
Atomization energy at 298.15 K (kcal/mol): -2084.3175791661
Atomization enthalpy at 298.15 K (kcal/mol): -2096.765475199
Atomization free energy at 298.15 K (kcal/mol): -1926.6346076101