Molecule SMILES: COc1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 4.68996, 0.95892, 0.80024
Dipole moment mu (Debye): 7.414
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1348.1813
Zero-point vibrational energy (Hartree): 0.112572
Internal energy at 0 K (Hartree): -453.974084
Internal energy at 298.15 K (Hartree): -453.965792
Enthalpy at 298.15 K (Hartree): -453.964847
Free energy at 298.15 K (Hartree): -454.007663
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1532.1924903541
Atomization energy at 298.15 K (kcal/mol): -1540.320614431
Atomization enthalpy at 298.15 K (kcal/mol): -1548.61691092
Atomization free energy at 298.15 K (kcal/mol): -1429.878402922