Molecule SMILES: OCC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.66232, 1.66375, 1.27416
Dipole moment mu (Debye): 4.3798
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1017.811
Zero-point vibrational energy (Hartree): 0.149585
Internal energy at 0 K (Hartree): -439.093705
Internal energy at 298.15 K (Hartree): -439.086021
Enthalpy at 298.15 K (Hartree): -439.085077
Free energy at 298.15 K (Hartree): -439.125721
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1755.5172958731
Atomization energy at 298.15 K (kcal/mol): -1766.6932311631
Atomization enthalpy at 298.15 K (kcal/mol): -1776.769143176
Atomization free energy at 298.15 K (kcal/mol): -1632.4740761351