Molecule SMILES: OC12C3C4N3C1C2C4=O
Rotational constants A, B, C (GHz): 3.20045, 1.7437, 1.44173
Dipole moment mu (Debye): 2.4186
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 882.3655
Zero-point vibrational energy (Hartree): 0.101405
Internal energy at 0 K (Hartree): -436.625775
Internal energy at 298.15 K (Hartree): -436.619353
Enthalpy at 298.15 K (Hartree): -436.618409
Free energy at 298.15 K (Hartree): -436.656379
Heat capacity at 298.15 K (cal/mol K): 26.101
Atomization energy at 0 K (kcal/mol): -1462.572249331
Atomization energy at 298.15 K (kcal/mol): -1470.9858900031
Atomization enthalpy at 298.15 K (kcal/mol): -1478.689817996
Atomization free energy at 298.15 K (kcal/mol): -1365.3849104291