Molecule SMILES: OC12C3NC(=CC1=O)C23
Rotational constants A, B, C (GHz): 2.9742, 1.98986, 1.38021
Dipole moment mu (Debye): 3.1834
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 877.2615
Zero-point vibrational energy (Hartree): 0.099995
Internal energy at 0 K (Hartree): -436.568042
Internal energy at 298.15 K (Hartree): -436.56119
Enthalpy at 298.15 K (Hartree): -436.560246
Free energy at 298.15 K (Hartree): -436.598985
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1426.344272234
Atomization energy at 298.15 K (kcal/mol): -1434.488084036
Atomization enthalpy at 298.15 K (kcal/mol): -1442.192012029
Atomization free energy at 298.15 K (kcal/mol): -1329.369658883