Molecule SMILES: COc1c[nH]c(n1)OC
Rotational constants A, B, C (GHz): 3.08737, 1.19054, 0.86861
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1299.8877
Zero-point vibrational energy (Hartree): 0.135819
Internal energy at 0 K (Hartree): -455.167301
Internal energy at 298.15 K (Hartree): -455.158073
Enthalpy at 298.15 K (Hartree): -455.157128
Free energy at 298.15 K (Hartree): -455.20201
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1653.0952768931
Atomization energy at 298.15 K (kcal/mol): -1662.413158034
Atomization enthalpy at 298.15 K (kcal/mol): -1671.895446533
Atomization free energy at 298.15 K (kcal/mol): -1538.119312859