Molecule SMILES: CC12C3C4N3C1C2C4=O
Rotational constants A, B, C (GHz): 3.13305, 1.72619, 1.42764
Dipole moment mu (Debye): 3.2364
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 932.969
Zero-point vibrational energy (Hartree): 0.125039
Internal energy at 0 K (Hartree): -400.706586
Internal energy at 298.15 K (Hartree): -400.699772
Enthalpy at 298.15 K (Hartree): -400.698828
Free energy at 298.15 K (Hartree): -400.737609
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1649.6151119791
Atomization energy at 298.15 K (kcal/mol): -1659.5605021201
Atomization enthalpy at 298.15 K (kcal/mol): -1668.450422123
Atomization free energy at 298.15 K (kcal/mol): -1539.5757612481