Molecule SMILES: CC#CCC1(C)CN1
Rotational constants A, B, C (GHz): 4.47045, 0.98693, 0.95069
Dipole moment mu (Debye): 1.4657
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1327.0527
Zero-point vibrational energy (Hartree): 0.163629
Internal energy at 0 K (Hartree): -327.883568
Internal energy at 298.15 K (Hartree): -327.874016
Enthalpy at 298.15 K (Hartree): -327.873072
Free energy at 298.15 K (Hartree): -327.919355
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1800.5115737001
Atomization energy at 298.15 K (kcal/mol): -1811.4045024311
Atomization enthalpy at 298.15 K (kcal/mol): -1822.074037958
Atomization free energy at 298.15 K (kcal/mol): -1676.1028943781