Molecule SMILES: CCc1c(onn1)CC
Rotational constants A, B, C (GHz): 2.3442, 1.28422, 0.90471
Dipole moment mu (Debye): 4.073
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1341.9653
Zero-point vibrational energy (Hartree): 0.158175
Internal energy at 0 K (Hartree): -419.208437
Internal energy at 298.15 K (Hartree): -419.199065
Enthalpy at 298.15 K (Hartree): -419.198121
Free energy at 298.15 K (Hartree): -419.243799
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1815.2417199661
Atomization energy at 298.15 K (kcal/mol): -1826.2469728081
Atomization enthalpy at 298.15 K (kcal/mol): -1836.9158808261
Atomization free energy at 298.15 K (kcal/mol): -1687.5605812091