Molecule SMILES: COc1cnc[nH]1
Rotational constants A, B, C (GHz): 7.76234, 2.07104, 1.65204
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 55.42
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 716.6718
Zero-point vibrational energy (Hartree): 0.103704
Internal energy at 0 K (Hartree): -340.657197
Internal energy at 298.15 K (Hartree): -340.650893
Enthalpy at 298.15 K (Hartree): -340.649949
Free energy at 298.15 K (Hartree): -340.687429
Heat capacity at 298.15 K (cal/mol K): 22.668
Atomization energy at 0 K (kcal/mol): -1277.71500053
Atomization energy at 298.15 K (kcal/mol): -1285.312879502
Atomization enthalpy at 298.15 K (kcal/mol): -1292.425066508
Atomization free energy at 298.15 K (kcal/mol): -1191.810900957