Molecule SMILES: OC1C2CC(NC=O)C12
Rotational constants A, B, C (GHz): 3.48881, 1.07695, 0.95899
Dipole moment mu (Debye): 4.8637
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1246.6171
Zero-point vibrational energy (Hartree): 0.148395
Internal energy at 0 K (Hartree): -439.076869
Internal energy at 298.15 K (Hartree): -439.068506
Enthalpy at 298.15 K (Hartree): -439.067562
Free energy at 298.15 K (Hartree): -439.110377
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1744.952554349
Atomization energy at 298.15 K (kcal/mol): -1755.7024110281
Atomization enthalpy at 298.15 K (kcal/mol): -1765.778323041
Atomization free energy at 298.15 K (kcal/mol): -1622.8455780391