Molecule SMILES: CC1(CC1)N1CC1C#C
Rotational constants A, B, C (GHz): 2.57571, 1.31264, 1.15134
Dipole moment mu (Debye): 0.8463
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1180.0344
Zero-point vibrational energy (Hartree): 0.168681
Internal energy at 0 K (Hartree): -365.929535
Internal energy at 298.15 K (Hartree): -365.920319
Enthalpy at 298.15 K (Hartree): -365.919375
Free energy at 298.15 K (Hartree): -365.963271
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1925.508228955
Atomization energy at 298.15 K (kcal/mol): -1937.5011809631
Atomization enthalpy at 298.15 K (kcal/mol): -1948.763084986
Atomization free energy at 298.15 K (kcal/mol): -1790.6854102691