Molecule SMILES: OC12C3CC1N(C=O)C23
Rotational constants A, B, C (GHz): 3.88883, 1.25241, 1.17649
Dipole moment mu (Debye): 3.322
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1057.4715
Zero-point vibrational energy (Hartree): 0.124256
Internal energy at 0 K (Hartree): -437.831292
Internal energy at 298.15 K (Hartree): -437.823865
Enthalpy at 298.15 K (Hartree): -437.822921
Free energy at 298.15 K (Hartree): -437.863221
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1591.1933965701
Atomization energy at 298.15 K (kcal/mol): -1600.7534961851
Atomization enthalpy at 298.15 K (kcal/mol): -1609.643416188
Atomization free energy at 298.15 K (kcal/mol): -1481.466545321