Molecule SMILES: CC1C(C#CCO)N1C
Rotational constants A, B, C (GHz): 3.05009, 0.77676, 0.72505
Dipole moment mu (Debye): 1.1844
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1655.9531
Zero-point vibrational energy (Hartree): 0.168382
Internal energy at 0 K (Hartree): -403.08161
Internal energy at 298.15 K (Hartree): -403.070929
Enthalpy at 298.15 K (Hartree): -403.069985
Free energy at 298.15 K (Hartree): -403.118634
Heat capacity at 298.15 K (cal/mol K): 37.298
Atomization energy at 0 K (kcal/mol): -1884.2608073671
Atomization energy at 298.15 K (kcal/mol): -1895.3338311811
Atomization enthalpy at 298.15 K (kcal/mol): -1906.595735204
Atomization free energy at 298.15 K (kcal/mol): -1751.2452146011