Molecule SMILES: Cc1c(cn[nH]1)OC
Rotational constants A, B, C (GHz): 3.28627, 1.89944, 1.22226
Dipole moment mu (Debye): 1.551
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 969.0459
Zero-point vibrational energy (Hartree): 0.131281
Internal energy at 0 K (Hartree): -379.932583
Internal energy at 298.15 K (Hartree): -379.924435
Enthalpy at 298.15 K (Hartree): -379.923491
Free energy at 298.15 K (Hartree): -379.965917
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1546.3315231421
Atomization energy at 298.15 K (kcal/mol): -1555.4385612591
Atomization enthalpy at 298.15 K (kcal/mol): -1564.329108771
Atomization free energy at 298.15 K (kcal/mol): -1439.8758763101