Molecule SMILES: CN1CC1C(O)CC#C
Rotational constants A, B, C (GHz): 3.6403, 0.85352, 0.77543
Dipole moment mu (Debye): 1.1783
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1516.2218
Zero-point vibrational energy (Hartree): 0.167711
Internal energy at 0 K (Hartree): -403.073083
Internal energy at 298.15 K (Hartree): -403.062783
Enthalpy at 298.15 K (Hartree): -403.061839
Free energy at 298.15 K (Hartree): -403.108684
Heat capacity at 298.15 K (cal/mol K): 37.458
Atomization energy at 0 K (kcal/mol): -1878.910038124
Atomization energy at 298.15 K (kcal/mol): -1890.2221428671
Atomization enthalpy at 298.15 K (kcal/mol): -1901.48404689
Atomization free energy at 298.15 K (kcal/mol): -1745.001500051