Molecule SMILES: CC12OC1C1NC21C=O
Rotational constants A, B, C (GHz): 3.06129, 1.50114, 1.15276
Dipole moment mu (Debye): 3.3406
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1047.2114
Zero-point vibrational energy (Hartree): 0.122038
Internal energy at 0 K (Hartree): -437.798584
Internal energy at 298.15 K (Hartree): -437.79064
Enthalpy at 298.15 K (Hartree): -437.789696
Free energy at 298.15 K (Hartree): -437.830853
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1570.668832198
Atomization energy at 298.15 K (kcal/mol): -1579.9045096601
Atomization enthalpy at 298.15 K (kcal/mol): -1588.794429663
Atomization free energy at 298.15 K (kcal/mol): -1461.155334009