Molecule SMILES: CC1CC2(NC12C)C#C
Rotational constants A, B, C (GHz): 2.97018, 1.26913, 1.05568
Dipole moment mu (Debye): 1.5409
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1220.082
Zero-point vibrational energy (Hartree): 0.169084
Internal energy at 0 K (Hartree): -365.951078
Internal energy at 298.15 K (Hartree): -365.941681
Enthalpy at 298.15 K (Hartree): -365.940737
Free energy at 298.15 K (Hartree): -365.984633
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -1939.026655342
Atomization energy at 298.15 K (kcal/mol): -1950.9060282211
Atomization enthalpy at 298.15 K (kcal/mol): -1962.167932244
Atomization free energy at 298.15 K (kcal/mol): -1804.090257527