Molecule SMILES: CCC1N(C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.52451, 1.05778, 0.96918
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1395.1454
Zero-point vibrational energy (Hartree): 0.190416
Internal energy at 0 K (Hartree): -367.151831
Internal energy at 298.15 K (Hartree): -367.140925
Enthalpy at 298.15 K (Hartree): -367.139981
Free energy at 298.15 K (Hartree): -367.187494
Heat capacity at 298.15 K (cal/mol K): 40.035
Atomization energy at 0 K (kcal/mol): -2064.658349705
Atomization energy at 298.15 K (kcal/mol): -2077.367916991
Atomization enthalpy at 298.15 K (kcal/mol): -2089.815813024
Atomization free energy at 298.15 K (kcal/mol): -1917.67377909