Molecule SMILES: OC12C3CCN(C13)C2=O
Rotational constants A, B, C (GHz): 2.57193, 1.95865, 1.42707
Dipole moment mu (Debye): 3.9108
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 922.7529
Zero-point vibrational energy (Hartree): 0.125542
Internal energy at 0 K (Hartree): -437.870617
Internal energy at 298.15 K (Hartree): -437.86343
Enthalpy at 298.15 K (Hartree): -437.862486
Free energy at 298.15 K (Hartree): -437.902048
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1615.870187995
Atomization energy at 298.15 K (kcal/mol): -1625.58088977
Atomization enthalpy at 298.15 K (kcal/mol): -1634.470809773
Atomization free energy at 298.15 K (kcal/mol): -1505.830837264