Molecule SMILES: COc1cc(n[nH]1)OC
Rotational constants A, B, C (GHz): 6.4252, 0.87528, 0.77796
Dipole moment mu (Debye): 3.0754
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1444.1932
Zero-point vibrational energy (Hartree): 0.135675
Internal energy at 0 K (Hartree): -455.142322
Internal energy at 298.15 K (Hartree): -455.133064
Enthalpy at 298.15 K (Hartree): -455.13212
Free energy at 298.15 K (Hartree): -455.17686
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1637.4207295821
Atomization energy at 298.15 K (kcal/mol): -1646.7197854531
Atomization enthalpy at 298.15 K (kcal/mol): -1656.202701461
Atomization free energy at 298.15 K (kcal/mol): -1522.337461509