Molecule SMILES: CN1CC1C#CC1CO1
Rotational constants A, B, C (GHz): 4.23147, 0.71775, 0.66231
Dipole moment mu (Debye): 2.4215
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1697.9141
Zero-point vibrational energy (Hartree): 0.145973
Internal energy at 0 K (Hartree): -401.856419
Internal energy at 298.15 K (Hartree): -401.847151
Enthalpy at 298.15 K (Hartree): -401.846207
Free energy at 298.15 K (Hartree): -401.892383
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1743.2940480621
Atomization energy at 298.15 K (kcal/mol): -1753.4766366051
Atomization enthalpy at 298.15 K (kcal/mol): -1763.552548618
Atomization free energy at 298.15 K (kcal/mol): -1622.984257528