Molecule SMILES: CC#CC1N(C)C1(C)C
Rotational constants A, B, C (GHz): 2.75974, 0.93502, 0.86416
Dipole moment mu (Debye): 1.534
Isotropic polarizability alpha (Bohr^3): 93.94
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1522.3196
Zero-point vibrational energy (Hartree): 0.190336
Internal energy at 0 K (Hartree): -367.170869
Internal energy at 298.15 K (Hartree): -367.159566
Enthalpy at 298.15 K (Hartree): -367.158622
Free energy at 298.15 K (Hartree): -367.207873
Heat capacity at 298.15 K (cal/mol K): 40.056
Atomization energy at 0 K (kcal/mol): -2076.604866047
Atomization energy at 298.15 K (kcal/mol): -2089.06531226
Atomization enthalpy at 298.15 K (kcal/mol): -2101.513208293
Atomization free energy at 298.15 K (kcal/mol): -1930.4617850011