Molecule SMILES: CC12NC1C1OC1C2=O
Rotational constants A, B, C (GHz): 2.63032, 1.91982, 1.30987
Dipole moment mu (Debye): 3.9885
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 959.3502
Zero-point vibrational energy (Hartree): 0.124076
Internal energy at 0 K (Hartree): -437.850135
Internal energy at 298.15 K (Hartree): -437.842624
Enthalpy at 298.15 K (Hartree): -437.84168
Free energy at 298.15 K (Hartree): -437.881959
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1603.0175486571
Atomization energy at 298.15 K (kcal/mol): -1612.524937516
Atomization enthalpy at 298.15 K (kcal/mol): -1621.414857519
Atomization free energy at 298.15 K (kcal/mol): -1493.224808963