Molecule SMILES: CC#CC1(C)NC1C
Rotational constants A, B, C (GHz): 2.98295, 1.31044, 1.03212
Dipole moment mu (Debye): 1.3928
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1227.9288
Zero-point vibrational energy (Hartree): 0.163065
Internal energy at 0 K (Hartree): -327.888327
Internal energy at 298.15 K (Hartree): -327.878571
Enthalpy at 298.15 K (Hartree): -327.877627
Free energy at 298.15 K (Hartree): -327.923519
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1803.4978890311
Atomization energy at 298.15 K (kcal/mol): -1814.2628059261
Atomization enthalpy at 298.15 K (kcal/mol): -1824.932341453
Atomization free energy at 298.15 K (kcal/mol): -1678.7158418541