Molecule SMILES: Cc1c(onc1OC)C
Rotational constants A, B, C (GHz): 3.1368, 1.25437, 0.91132
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1285.4268
Zero-point vibrational energy (Hartree): 0.145889
Internal energy at 0 K (Hartree): -439.092693
Internal energy at 298.15 K (Hartree): -439.083045
Enthalpy at 298.15 K (Hartree): -439.082101
Free energy at 298.15 K (Hartree): -439.127762
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1754.882256765
Atomization energy at 298.15 K (kcal/mol): -1764.825764379
Atomization enthalpy at 298.15 K (kcal/mol): -1774.901676392
Atomization free energy at 298.15 K (kcal/mol): -1633.754822004