Molecule SMILES: CC#CCN1CC1(C)C
Rotational constants A, B, C (GHz): 3.45615, 0.83705, 0.78267
Dipole moment mu (Debye): 1.5784
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1602.918
Zero-point vibrational energy (Hartree): 0.190869
Internal energy at 0 K (Hartree): -367.164472
Internal energy at 298.15 K (Hartree): -367.153445
Enthalpy at 298.15 K (Hartree): -367.152501
Free energy at 298.15 K (Hartree): -367.201859
Heat capacity at 298.15 K (cal/mol K): 39.229
Atomization energy at 0 K (kcal/mol): -2072.590690974
Atomization energy at 298.15 K (kcal/mol): -2085.224329671
Atomization enthalpy at 298.15 K (kcal/mol): -2097.672225704
Atomization free energy at 298.15 K (kcal/mol): -1926.6879458751