Molecule SMILES: CNc1cc(on1)OC
Rotational constants A, B, C (GHz): 5.35444, 0.90654, 0.78791
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1439.2654
Zero-point vibrational energy (Hartree): 0.135574
Internal energy at 0 K (Hartree): -455.127055
Internal energy at 298.15 K (Hartree): -455.117923
Enthalpy at 298.15 K (Hartree): -455.116979
Free energy at 298.15 K (Hartree): -455.161594
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1627.840549679
Atomization energy at 298.15 K (kcal/mol): -1637.218671684
Atomization enthalpy at 298.15 K (kcal/mol): -1646.701587692
Atomization free energy at 298.15 K (kcal/mol): -1512.757909115