Molecule SMILES: CC(CO)N1CC1C#C
Rotational constants A, B, C (GHz): 2.36188, 1.16085, 1.00255
Dipole moment mu (Debye): 2.4308
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1295.0862
Zero-point vibrational energy (Hartree): 0.168694
Internal energy at 0 K (Hartree): -403.080331
Internal energy at 298.15 K (Hartree): -403.070492
Enthalpy at 298.15 K (Hartree): -403.069547
Free energy at 298.15 K (Hartree): -403.115016
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -1883.458223356
Atomization energy at 298.15 K (kcal/mol): -1895.059609748
Atomization enthalpy at 298.15 K (kcal/mol): -1906.320886262
Atomization free energy at 298.15 K (kcal/mol): -1748.9748870391