Molecule SMILES: CC12NC1C(=O)C2C=O
Rotational constants A, B, C (GHz): 2.09817, 1.58004, 1.08957
Dipole moment mu (Debye): 5.8291
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1124.6251
Zero-point vibrational energy (Hartree): 0.122111
Internal energy at 0 K (Hartree): -437.863421
Internal energy at 298.15 K (Hartree): -437.854906
Enthalpy at 298.15 K (Hartree): -437.853961
Free energy at 298.15 K (Hartree): -437.897019
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1611.3546332311
Atomization energy at 298.15 K (kcal/mol): -1620.2320030541
Atomization enthalpy at 298.15 K (kcal/mol): -1629.121295548
Atomization free energy at 298.15 K (kcal/mol): -1502.675094503