Molecule SMILES: Cc1coc(nc1=O)O
Rotational constants A, B, C (GHz): 3.28413, 1.42281, 0.99879
Dipole moment mu (Debye): 3.3742
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1104.8876
Zero-point vibrational energy (Hartree): 0.101559
Internal energy at 0 K (Hartree): -473.892998
Internal energy at 298.15 K (Hartree): -473.885337
Enthalpy at 298.15 K (Hartree): -473.884392
Free energy at 298.15 K (Hartree): -473.925356
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1493.5812340751
Atomization energy at 298.15 K (kcal/mol): -1501.216763587
Atomization enthalpy at 298.15 K (kcal/mol): -1508.920064071
Atomization free energy at 298.15 K (kcal/mol): -1397.238522287