Molecule SMILES: COC=Nc1ccoc1
Rotational constants A, B, C (GHz): 6.45906, 0.73099, 0.67761
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1614.2723
Zero-point vibrational energy (Hartree): 0.123904
Internal energy at 0 K (Hartree): -437.898765
Internal energy at 298.15 K (Hartree): -437.89024
Enthalpy at 298.15 K (Hartree): -437.889296
Free energy at 298.15 K (Hartree): -437.933169
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1633.5333113271
Atomization energy at 298.15 K (kcal/mol): -1642.40440606
Atomization enthalpy at 298.15 K (kcal/mol): -1651.294326063
Atomization free energy at 298.15 K (kcal/mol): -1525.3595448531