Molecule SMILES: COC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.77499, 1.75212, 1.32829
Dipole moment mu (Debye): 3.7458
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 971.2185
Zero-point vibrational energy (Hartree): 0.123476
Internal energy at 0 K (Hartree): -437.825638
Internal energy at 298.15 K (Hartree): -437.81788
Enthalpy at 298.15 K (Hartree): -437.816936
Free energy at 298.15 K (Hartree): -437.858147
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1587.6454606841
Atomization energy at 298.15 K (kcal/mol): -1596.99785482
Atomization enthalpy at 298.15 K (kcal/mol): -1605.887774823
Atomization free energy at 298.15 K (kcal/mol): -1478.282564655