Molecule SMILES: Cc1nc(=O)nco1
Rotational constants A, B, C (GHz): 4.13388, 1.989, 1.35416
Dipole moment mu (Debye): 5.8927
Isotropic polarizability alpha (Bohr^3): 57.77
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 835.9453
Zero-point vibrational energy (Hartree): 0.084112
Internal energy at 0 K (Hartree): -414.714284
Internal energy at 298.15 K (Hartree): -414.70749
Enthalpy at 298.15 K (Hartree): -414.706546
Free energy at 298.15 K (Hartree): -414.746188
Heat capacity at 298.15 K (cal/mol K): 23.673
Atomization energy at 0 K (kcal/mol): -1273.3563230161
Atomization energy at 298.15 K (kcal/mol): -1279.758169834
Atomization enthalpy at 298.15 K (kcal/mol): -1286.276733326
Atomization free energy at 298.15 K (kcal/mol): -1192.489238186