Molecule SMILES: OC12C3C4C3N(C14)C2=O
Rotational constants A, B, C (GHz): 2.81388, 2.16595, 1.55451
Dipole moment mu (Debye): 5.0602
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 831.1547
Zero-point vibrational energy (Hartree): 0.101097
Internal energy at 0 K (Hartree): -436.595985
Internal energy at 298.15 K (Hartree): -436.589499
Enthalpy at 298.15 K (Hartree): -436.588555
Free energy at 298.15 K (Hartree): -436.626651
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1443.878756221
Atomization energy at 298.15 K (kcal/mol): -1452.2522363171
Atomization enthalpy at 298.15 K (kcal/mol): -1459.95616431
Atomization free energy at 298.15 K (kcal/mol): -1346.730322877