Molecule SMILES: CN1C(C#C)C1(C)C
Rotational constants A, B, C (GHz): 2.91075, 1.64728, 1.45153
Dipole moment mu (Debye): 1.0407
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 992.0557
Zero-point vibrational energy (Hartree): 0.161925
Internal energy at 0 K (Hartree): -327.870932
Internal energy at 298.15 K (Hartree): -327.861469
Enthalpy at 298.15 K (Hartree): -327.860525
Free energy at 298.15 K (Hartree): -327.904183
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -1792.582369976
Atomization energy at 298.15 K (kcal/mol): -1803.531147008
Atomization enthalpy at 298.15 K (kcal/mol): -1814.200682535
Atomization free energy at 298.15 K (kcal/mol): -1666.58232783