Molecule SMILES: CC#CC1(C)C2CN1C2
Rotational constants A, B, C (GHz): 3.46426, 1.06863, 0.91122
Dipole moment mu (Debye): 1.7128
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1362.2821
Zero-point vibrational energy (Hartree): 0.17006
Internal energy at 0 K (Hartree): -365.905902
Internal energy at 298.15 K (Hartree): -365.896674
Enthalpy at 298.15 K (Hartree): -365.895729
Free energy at 298.15 K (Hartree): -365.940791
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1910.6783087581
Atomization energy at 298.15 K (kcal/mol): -1922.6637306581
Atomization enthalpy at 298.15 K (kcal/mol): -1933.925007172
Atomization free energy at 298.15 K (kcal/mol): -1776.5790079491