Molecule SMILES: CC(CO)(C#C)N1CC1
Rotational constants A, B, C (GHz): 1.76744, 1.55969, 1.39155
Dipole moment mu (Debye): 1.3661
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1130.027
Zero-point vibrational energy (Hartree): 0.16792
Internal energy at 0 K (Hartree): -403.074548
Internal energy at 298.15 K (Hartree): -403.064489
Enthalpy at 298.15 K (Hartree): -403.063545
Free energy at 298.15 K (Hartree): -403.109022
Heat capacity at 298.15 K (cal/mol K): 37.676
Atomization energy at 0 K (kcal/mol): -1879.8293388091
Atomization energy at 298.15 K (kcal/mol): -1891.292673221
Atomization enthalpy at 298.15 K (kcal/mol): -1902.554577244
Atomization free energy at 298.15 K (kcal/mol): -1745.213598093