Molecule SMILES: CNc1c(ocn1)C=O
Rotational constants A, B, C (GHz): 2.90514, 1.27391, 0.89198
Dipole moment mu (Debye): 4.3918
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1235.8106
Zero-point vibrational energy (Hartree): 0.112952
Internal energy at 0 K (Hartree): -453.984046
Internal energy at 298.15 K (Hartree): -453.97558
Enthalpy at 298.15 K (Hartree): -453.974635
Free energy at 298.15 K (Hartree): -454.017858
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1538.443735012
Atomization energy at 298.15 K (kcal/mol): -1546.462672523
Atomization enthalpy at 298.15 K (kcal/mol): -1554.758969012
Atomization free energy at 298.15 K (kcal/mol): -1436.275857177