Molecule SMILES: Cc1c2cc[nH]c2on1
Rotational constants A, B, C (GHz): 3.4897, 1.6011, 1.10508
Dipole moment mu (Debye): 3.2763
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1036.6826
Zero-point vibrational energy (Hartree): 0.11474
Internal energy at 0 K (Hartree): -416.819196
Internal energy at 298.15 K (Hartree): -416.812025
Enthalpy at 298.15 K (Hartree): -416.811081
Free energy at 298.15 K (Hartree): -416.850627
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1571.674729125
Atomization energy at 298.15 K (kcal/mol): -1580.5069183
Atomization enthalpy at 298.15 K (kcal/mol): -1588.803842298
Atomization free energy at 298.15 K (kcal/mol): -1468.268776033