Molecule SMILES: COc1cnc(=O)on1
Rotational constants A, B, C (GHz): 5.08545, 1.10459, 0.91271
Dipole moment mu (Debye): 5.7466
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1183.8577
Zero-point vibrational energy (Hartree): 0.08831
Internal energy at 0 K (Hartree): -489.867917
Internal energy at 298.15 K (Hartree): -489.860213
Enthalpy at 298.15 K (Hartree): -489.859269
Free energy at 298.15 K (Hartree): -489.900893
Heat capacity at 298.15 K (cal/mol K): 27.282
Atomization energy at 0 K (kcal/mol): -1329.238509502
Atomization energy at 298.15 K (kcal/mol): -1335.957875874
Atomization enthalpy at 298.15 K (kcal/mol): -1343.068807862
Atomization free energy at 298.15 K (kcal/mol): -1239.660972243