Molecule SMILES: CC(C#C)N1CC1CO
Rotational constants A, B, C (GHz): 2.03963, 1.53074, 1.05594
Dipole moment mu (Debye): 0.6455
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1214.0225
Zero-point vibrational energy (Hartree): 0.168656
Internal energy at 0 K (Hartree): -403.071904
Internal energy at 298.15 K (Hartree): -403.062035
Enthalpy at 298.15 K (Hartree): -403.061091
Free energy at 298.15 K (Hartree): -403.106415
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -1878.1702050131
Atomization energy at 298.15 K (kcal/mol): -1889.752766135
Atomization enthalpy at 298.15 K (kcal/mol): -1901.014670158
Atomization free energy at 298.15 K (kcal/mol): -1743.5776821301