Molecule SMILES: COc1cnoc1CN
Rotational constants A, B, C (GHz): 2.3983, 1.3377, 0.91166
Dipole moment mu (Debye): 3.2243
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1273.0873
Zero-point vibrational energy (Hartree): 0.136283
Internal energy at 0 K (Hartree): -455.112855
Internal energy at 298.15 K (Hartree): -455.10386
Enthalpy at 298.15 K (Hartree): -455.102916
Free energy at 298.15 K (Hartree): -455.147757
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1618.9299218791
Atomization energy at 298.15 K (kcal/mol): -1628.394012617
Atomization enthalpy at 298.15 K (kcal/mol): -1637.876928625
Atomization free energy at 298.15 K (kcal/mol): -1504.075067082