Molecule SMILES: CCN1CC1(C)CC#C
Rotational constants A, B, C (GHz): 4.35617, 0.79941, 0.75895
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1599.3388
Zero-point vibrational energy (Hartree): 0.190862
Internal energy at 0 K (Hartree): -367.157679
Internal energy at 298.15 K (Hartree): -367.147098
Enthalpy at 298.15 K (Hartree): -367.146154
Free energy at 298.15 K (Hartree): -367.193393
Heat capacity at 298.15 K (cal/mol K): 39.092
Atomization energy at 0 K (kcal/mol): -2068.328022337
Atomization energy at 298.15 K (kcal/mol): -2081.2415300481
Atomization enthalpy at 298.15 K (kcal/mol): -2093.689426081
Atomization free energy at 298.15 K (kcal/mol): -1921.375454681