Molecule SMILES: CC1CN1C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.21621, 1.54397, 1.15564
Dipole moment mu (Debye): 1.4446
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1159.5204
Zero-point vibrational energy (Hartree): 0.168415
Internal energy at 0 K (Hartree): -365.927425
Internal energy at 298.15 K (Hartree): -365.918061
Enthalpy at 298.15 K (Hartree): -365.917117
Free energy at 298.15 K (Hartree): -365.961333
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -1924.184184965
Atomization energy at 298.15 K (kcal/mol): -1936.0842656411
Atomization enthalpy at 298.15 K (kcal/mol): -1947.346169664
Atomization free energy at 298.15 K (kcal/mol): -1789.469297827