Molecule SMILES: CCN1C(CO)CC1=O
Rotational constants A, B, C (GHz): 1.84901, 1.60008, 1.0926
Dipole moment mu (Debye): 5.1788
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1206.083
Zero-point vibrational energy (Hartree): 0.169767
Internal energy at 0 K (Hartree): -440.306887
Internal energy at 298.15 K (Hartree): -440.296912
Enthalpy at 298.15 K (Hartree): -440.295968
Free energy at 298.15 K (Hartree): -440.342792
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1888.9482995971
Atomization energy at 298.15 K (kcal/mol): -1900.4637172561
Atomization enthalpy at 298.15 K (kcal/mol): -1911.725621279
Atomization free energy at 298.15 K (kcal/mol): -1754.974500588