Molecule SMILES: COc1cncnc1O
Rotational constants A, B, C (GHz): 2.68969, 1.60839, 1.01301
Dipole moment mu (Debye): 1.8726
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1107.4055
Zero-point vibrational energy (Hartree): 0.114596
Internal energy at 0 K (Hartree): -453.995686
Internal energy at 298.15 K (Hartree): -453.988118
Enthalpy at 298.15 K (Hartree): -453.987174
Free energy at 298.15 K (Hartree): -454.027919
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1545.747939772
Atomization energy at 298.15 K (kcal/mol): -1554.330380365
Atomization enthalpy at 298.15 K (kcal/mol): -1562.627304363
Atomization free energy at 298.15 K (kcal/mol): -1442.5892252261