Molecule SMILES: Cc1ncoc(=O)n1
Rotational constants A, B, C (GHz): 4.10071, 2.00428, 1.35749
Dipole moment mu (Debye): 3.7839
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 834.834
Zero-point vibrational energy (Hartree): 0.083999
Internal energy at 0 K (Hartree): -414.723944
Internal energy at 298.15 K (Hartree): -414.717204
Enthalpy at 298.15 K (Hartree): -414.71626
Free energy at 298.15 K (Hartree): -414.755315
Heat capacity at 298.15 K (cal/mol K): 23.798
Atomization energy at 0 K (kcal/mol): -1279.4180599561
Atomization energy at 298.15 K (kcal/mol): -1285.85379226
Atomization enthalpy at 298.15 K (kcal/mol): -1292.372355752
Atomization free energy at 298.15 K (kcal/mol): -1198.216512829