Molecule SMILES: COc1ccnoc1=O
Rotational constants A, B, C (GHz): 2.8384, 1.53288, 1.00172
Dipole moment mu (Debye): 6.4164
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1104.22
Zero-point vibrational energy (Hartree): 0.100583
Internal energy at 0 K (Hartree): -473.817654
Internal energy at 298.15 K (Hartree): -473.809995
Enthalpy at 298.15 K (Hartree): -473.809051
Free energy at 298.15 K (Hartree): -473.850092
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1446.3021959791
Atomization energy at 298.15 K (kcal/mol): -1453.938980509
Atomization enthalpy at 298.15 K (kcal/mol): -1461.642908502
Atomization free energy at 298.15 K (kcal/mol): -1350.0096849111