Molecule SMILES: COc1cnc(nc1)O
Rotational constants A, B, C (GHz): 5.16638, 1.04643, 0.87503
Dipole moment mu (Debye): 3.6591
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1254.7361
Zero-point vibrational energy (Hartree): 0.114268
Internal energy at 0 K (Hartree): -453.99639
Internal energy at 298.15 K (Hartree): -453.988768
Enthalpy at 298.15 K (Hartree): -453.987824
Free energy at 298.15 K (Hartree): -454.028821
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1546.1897061081
Atomization energy at 298.15 K (kcal/mol): -1554.738261215
Atomization enthalpy at 298.15 K (kcal/mol): -1563.035185213
Atomization free energy at 298.15 K (kcal/mol): -1443.155238344