Molecule SMILES: Cc1cnoc(=O)c1O
Rotational constants A, B, C (GHz): 2.39089, 1.8729, 1.0571
Dipole moment mu (Debye): 4.1163
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1051.0423
Zero-point vibrational energy (Hartree): 0.100476
Internal energy at 0 K (Hartree): -473.846178
Internal energy at 298.15 K (Hartree): -473.838317
Enthalpy at 298.15 K (Hartree): -473.837373
Free energy at 298.15 K (Hartree): -473.87922
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1464.2012626951
Atomization energy at 298.15 K (kcal/mol): -1471.711290407
Atomization enthalpy at 298.15 K (kcal/mol): -1479.4152184
Atomization free energy at 298.15 K (kcal/mol): -1368.287767063