Molecule SMILES: CCC1(CC#C)CN1C
Rotational constants A, B, C (GHz): 2.50613, 1.15348, 0.92486
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1371.0059
Zero-point vibrational energy (Hartree): 0.191009
Internal energy at 0 K (Hartree): -367.15119
Internal energy at 298.15 K (Hartree): -367.140616
Enthalpy at 298.15 K (Hartree): -367.139671
Free energy at 298.15 K (Hartree): -367.186904
Heat capacity at 298.15 K (cal/mol K): 39.067
Atomization energy at 0 K (kcal/mol): -2064.256116436
Atomization energy at 298.15 K (kcal/mol): -2077.1740167101
Atomization enthalpy at 298.15 K (kcal/mol): -2089.621285234
Atomization free energy at 298.15 K (kcal/mol): -1917.3035487801