Molecule SMILES: CC1CN1CC#CCO
Rotational constants A, B, C (GHz): 2.80555, 0.84849, 0.74672
Dipole moment mu (Debye): 1.0186
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1588.179
Zero-point vibrational energy (Hartree): 0.168956
Internal energy at 0 K (Hartree): -403.075464
Internal energy at 298.15 K (Hartree): -403.065095
Enthalpy at 298.15 K (Hartree): -403.064151
Free energy at 298.15 K (Hartree): -403.112359
Heat capacity at 298.15 K (cal/mol K): 36.517
Atomization energy at 0 K (kcal/mol): -1880.404137053
Atomization energy at 298.15 K (kcal/mol): -1891.672943675
Atomization enthalpy at 298.15 K (kcal/mol): -1902.934847698
Atomization free energy at 298.15 K (kcal/mol): -1747.3075956261