Molecule SMILES: CC1C(CO)N1CC#C
Rotational constants A, B, C (GHz): 2.19666, 1.33212, 0.95995
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1282.0746
Zero-point vibrational energy (Hartree): 0.168465
Internal energy at 0 K (Hartree): -403.070455
Internal energy at 298.15 K (Hartree): -403.060437
Enthalpy at 298.15 K (Hartree): -403.059493
Free energy at 298.15 K (Hartree): -403.105252
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1877.260944472
Atomization energy at 298.15 K (kcal/mol): -1888.750006753
Atomization enthalpy at 298.15 K (kcal/mol): -1900.011910776
Atomization free energy at 298.15 K (kcal/mol): -1742.8478891631