Molecule SMILES: CC12OCC1=CNC2=O
Rotational constants A, B, C (GHz): 2.57786, 1.87023, 1.34496
Dipole moment mu (Debye): 3.7644
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 959.4435
Zero-point vibrational energy (Hartree): 0.124593
Internal energy at 0 K (Hartree): -437.875091
Internal energy at 298.15 K (Hartree): -437.867379
Enthalpy at 298.15 K (Hartree): -437.866435
Free energy at 298.15 K (Hartree): -437.907017
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1618.6776632611
Atomization energy at 298.15 K (kcal/mol): -1628.0589228111
Atomization enthalpy at 298.15 K (kcal/mol): -1636.948842814
Atomization free energy at 298.15 K (kcal/mol): -1508.9489294851