Molecule SMILES: CCC1NC1(C)C#CC
Rotational constants A, B, C (GHz): 3.34017, 0.7469, 0.67734
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 94.37
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1799.3734
Zero-point vibrational energy (Hartree): 0.19156
Internal energy at 0 K (Hartree): -367.178097
Internal energy at 298.15 K (Hartree): -367.166866
Enthalpy at 298.15 K (Hartree): -367.165922
Free energy at 298.15 K (Hartree): -367.216274
Heat capacity at 298.15 K (cal/mol K): 39.328
Atomization energy at 0 K (kcal/mol): -2081.140501099
Atomization energy at 298.15 K (kcal/mol): -2093.6461279601
Atomization enthalpy at 298.15 K (kcal/mol): -2106.094023993
Atomization free energy at 298.15 K (kcal/mol): -1935.73348811