Molecule SMILES: COc1ncc(cn1)O
Rotational constants A, B, C (GHz): 5.13342, 1.06681, 0.88818
Dipole moment mu (Debye): 3.081
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1241.7307
Zero-point vibrational energy (Hartree): 0.113641
Internal energy at 0 K (Hartree): -453.994954
Internal energy at 298.15 K (Hartree): -453.987111
Enthalpy at 298.15 K (Hartree): -453.986167
Free energy at 298.15 K (Hartree): -454.027417
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1545.2886031841
Atomization energy at 298.15 K (kcal/mol): -1553.6984788021
Atomization enthalpy at 298.15 K (kcal/mol): -1561.9954028001
Atomization free energy at 298.15 K (kcal/mol): -1442.2742157081