Molecule SMILES: c1coc2c1NCC2=O
Rotational constants A, B, C (GHz): 3.20111, 1.70512, 1.12218
Dipole moment mu (Debye): 4.9777
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 994.7789
Zero-point vibrational energy (Hartree): 0.103779
Internal energy at 0 K (Hartree): -436.725206
Internal energy at 298.15 K (Hartree): -436.718637
Enthalpy at 298.15 K (Hartree): -436.717693
Free energy at 298.15 K (Hartree): -436.756203
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1524.9660967101
Atomization energy at 298.15 K (kcal/mol): -1533.2874935591
Atomization enthalpy at 298.15 K (kcal/mol): -1540.991421552
Atomization free energy at 298.15 K (kcal/mol): -1428.0253688451