Molecule SMILES: CCOc1ccno1
Rotational constants A, B, C (GHz): 7.40215, 1.19367, 1.04132
Dipole moment mu (Debye): 2.5817
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1102.2705
Zero-point vibrational energy (Hartree): 0.11877
Internal energy at 0 K (Hartree): -399.792002
Internal energy at 298.15 K (Hartree): -399.784506
Enthalpy at 298.15 K (Hartree): -399.783562
Free energy at 298.15 K (Hartree): -399.824626
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1470.3866189081
Atomization energy at 298.15 K (kcal/mol): -1479.014240149
Atomization enthalpy at 298.15 K (kcal/mol): -1487.311791656
Atomization free energy at 298.15 K (kcal/mol): -1370.2230048191