Molecule SMILES: CN1CC1C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.09718, 1.39668, 1.23573
Dipole moment mu (Debye): 1.5663
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1166.3878
Zero-point vibrational energy (Hartree): 0.167159
Internal energy at 0 K (Hartree): -403.072059
Internal energy at 298.15 K (Hartree): -403.061834
Enthalpy at 298.15 K (Hartree): -403.06089
Free energy at 298.15 K (Hartree): -403.106453
Heat capacity at 298.15 K (cal/mol K): 38.47
Atomization energy at 0 K (kcal/mol): -1878.2674689081
Atomization energy at 298.15 K (kcal/mol): -1889.626636826
Atomization enthalpy at 298.15 K (kcal/mol): -1900.888540849
Atomization free energy at 298.15 K (kcal/mol): -1743.601527472