Molecule SMILES: CC#CCN1CC1CO
Rotational constants A, B, C (GHz): 2.59634, 1.02258, 0.88614
Dipole moment mu (Debye): 1.5401
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1423.7309
Zero-point vibrational energy (Hartree): 0.168597
Internal energy at 0 K (Hartree): -403.075418
Internal energy at 298.15 K (Hartree): -403.064913
Enthalpy at 298.15 K (Hartree): -403.063969
Free energy at 298.15 K (Hartree): -403.112298
Heat capacity at 298.15 K (cal/mol K): 36.646
Atomization energy at 0 K (kcal/mol): -1880.3752716391
Atomization energy at 298.15 K (kcal/mol): -1891.5587370371
Atomization enthalpy at 298.15 K (kcal/mol): -1902.82064106
Atomization free energy at 298.15 K (kcal/mol): -1747.269317577