Molecule SMILES: CC(=O)Oc1ncon1
Rotational constants A, B, C (GHz): 5.08217, 1.03038, 0.97885
Dipole moment mu (Debye): 1.687
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1184.3059
Zero-point vibrational energy (Hartree): 0.088194
Internal energy at 0 K (Hartree): -489.907889
Internal energy at 298.15 K (Hartree): -489.899994
Enthalpy at 298.15 K (Hartree): -489.89905
Free energy at 298.15 K (Hartree): -489.941934
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1354.3212992501
Atomization energy at 298.15 K (kcal/mol): -1360.920811403
Atomization enthalpy at 298.15 K (kcal/mol): -1368.031743391
Atomization free energy at 298.15 K (kcal/mol): -1265.414569112