Molecule SMILES: Cc1ncc(o1)OC
Rotational constants A, B, C (GHz): 4.8242, 1.49676, 1.18811
Dipole moment mu (Debye): 2.6229
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 998.519
Zero-point vibrational energy (Hartree): 0.118354
Internal energy at 0 K (Hartree): -399.827946
Internal energy at 298.15 K (Hartree): -399.82001
Enthalpy at 298.15 K (Hartree): -399.819066
Free energy at 298.15 K (Hartree): -399.861098
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1492.941802404
Atomization energy at 298.15 K (kcal/mol): -1501.2933196851
Atomization enthalpy at 298.15 K (kcal/mol): -1509.590871192
Atomization free energy at 298.15 K (kcal/mol): -1393.109513067