Molecule SMILES: COC=Nc1ccco1
Rotational constants A, B, C (GHz): 6.63532, 0.77436, 0.69652
Dipole moment mu (Debye): 2.7099
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1570.7273
Zero-point vibrational energy (Hartree): 0.123857
Internal energy at 0 K (Hartree): -437.909319
Internal energy at 298.15 K (Hartree): -437.900784
Enthalpy at 298.15 K (Hartree): -437.89984
Free energy at 298.15 K (Hartree): -437.943802
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1640.156041313
Atomization energy at 298.15 K (kcal/mol): -1649.020860956
Atomization enthalpy at 298.15 K (kcal/mol): -1657.910780959
Atomization free energy at 298.15 K (kcal/mol): -1532.0318480501