Molecule SMILES: c1coc2c1CNC2=O
Rotational constants A, B, C (GHz): 3.29687, 1.6862, 1.12346
Dipole moment mu (Debye): 4.7825
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 993.3304
Zero-point vibrational energy (Hartree): 0.103855
Internal energy at 0 K (Hartree): -436.744559
Internal energy at 298.15 K (Hartree): -436.737684
Enthalpy at 298.15 K (Hartree): -436.73674
Free energy at 298.15 K (Hartree): -436.77644
Heat capacity at 298.15 K (cal/mol K): 25.748
Atomization energy at 0 K (kcal/mol): -1537.110278387
Atomization energy at 298.15 K (kcal/mol): -1545.2396574821
Atomization enthalpy at 298.15 K (kcal/mol): -1552.943585475
Atomization free energy at 298.15 K (kcal/mol): -1440.724268478