Molecule SMILES: COc1cnc(o1)OC
Rotational constants A, B, C (GHz): 4.91555, 0.9709, 0.84275
Dipole moment mu (Debye): 1.442
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1354.0346
Zero-point vibrational energy (Hartree): 0.123676
Internal energy at 0 K (Hartree): -475.034323
Internal energy at 298.15 K (Hartree): -475.025512
Enthalpy at 298.15 K (Hartree): -475.024568
Free energy at 298.15 K (Hartree): -475.068655
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1581.921323586
Atomization energy at 298.15 K (kcal/mol): -1590.612323236
Atomization enthalpy at 298.15 K (kcal/mol): -1599.502243239
Atomization free energy at 298.15 K (kcal/mol): -1473.446352792