Molecule SMILES: CCC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 2.63384, 0.95867, 0.74614
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1574.9084
Zero-point vibrational energy (Hartree): 0.192141
Internal energy at 0 K (Hartree): -367.149293
Internal energy at 298.15 K (Hartree): -367.138991
Enthalpy at 298.15 K (Hartree): -367.138047
Free energy at 298.15 K (Hartree): -367.185028
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -2063.065731863
Atomization energy at 298.15 K (kcal/mol): -2076.154314585
Atomization enthalpy at 298.15 K (kcal/mol): -2088.602210618
Atomization free energy at 298.15 K (kcal/mol): -1916.126341896