Molecule SMILES: c1cc(cnc1)O
Rotational constants A, B, C (GHz): 5.84547, 2.69484, 1.8445
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 58.48
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 635.5898
Zero-point vibrational energy (Hartree): 0.092899
Internal energy at 0 K (Hartree): -323.433551
Internal energy at 298.15 K (Hartree): -323.428186
Enthalpy at 298.15 K (Hartree): -323.427242
Free energy at 298.15 K (Hartree): -323.462458
Heat capacity at 298.15 K (cal/mol K): 20.718
Atomization energy at 0 K (kcal/mol): -1286.321913974
Atomization energy at 298.15 K (kcal/mol): -1293.621098662
Atomization enthalpy at 298.15 K (kcal/mol): -1300.140289663
Atomization free energy at 298.15 K (kcal/mol): -1206.579952781