Molecule SMILES: COc1c[nH]nc1OC
Rotational constants A, B, C (GHz): 2.76121, 1.32188, 0.90417
Dipole moment mu (Debye): 2.5907
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1269.4305
Zero-point vibrational energy (Hartree): 0.13579
Internal energy at 0 K (Hartree): -455.135558
Internal energy at 298.15 K (Hartree): -455.126361
Enthalpy at 298.15 K (Hartree): -455.125417
Free energy at 298.15 K (Hartree): -455.169885
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1633.176258706
Atomization energy at 298.15 K (kcal/mol): -1642.513592626
Atomization enthalpy at 298.15 K (kcal/mol): -1651.996508634
Atomization free energy at 298.15 K (kcal/mol): -1517.9605862341