Molecule SMILES: OC12C3C4C(N4C13)C2=O
Rotational constants A, B, C (GHz): 2.92879, 2.16501, 1.49599
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 835.826
Zero-point vibrational energy (Hartree): 0.101254
Internal energy at 0 K (Hartree): -436.623669
Internal energy at 298.15 K (Hartree): -436.617167
Enthalpy at 298.15 K (Hartree): -436.616223
Free energy at 298.15 K (Hartree): -436.654306
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1461.2507153771
Atomization energy at 298.15 K (kcal/mol): -1469.614155329
Atomization enthalpy at 298.15 K (kcal/mol): -1477.318083322
Atomization free energy at 298.15 K (kcal/mol): -1364.0840842721