Molecule SMILES: CC(=O)Cc1cnon1
Rotational constants A, B, C (GHz): 4.73379, 0.95829, 0.83449
Dipole moment mu (Debye): 4.6959
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1324.8979
Zero-point vibrational energy (Hartree): 0.110954
Internal energy at 0 K (Hartree): -453.927891
Internal energy at 298.15 K (Hartree): -453.919558
Enthalpy at 298.15 K (Hartree): -453.918614
Free energy at 298.15 K (Hartree): -453.962344
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1503.205967117
Atomization energy at 298.15 K (kcal/mol): -1511.3083633251
Atomization enthalpy at 298.15 K (kcal/mol): -1519.6052873231
Atomization free energy at 298.15 K (kcal/mol): -1401.440322551