Molecule SMILES: Cc1c(noc1C)C
Rotational constants A, B, C (GHz): 3.26572, 1.94914, 1.24899
Dipole moment mu (Debye): 3.2531
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 979.3325
Zero-point vibrational energy (Hartree): 0.140662
Internal energy at 0 K (Hartree): -363.886015
Internal energy at 298.15 K (Hartree): -363.877314
Enthalpy at 298.15 K (Hartree): -363.87637
Free energy at 298.15 K (Hartree): -363.919557
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1665.713855374
Atomization energy at 298.15 K (kcal/mol): -1675.363061267
Atomization enthalpy at 298.15 K (kcal/mol): -1684.846604784
Atomization free energy at 298.15 K (kcal/mol): -1553.011356447