Molecule SMILES: Cc1c(non1)C
Rotational constants A, B, C (GHz): 3.59299, 3.41486, 1.78974
Dipole moment mu (Debye): 4.0696
Isotropic polarizability alpha (Bohr^3): 55.13
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 681.9821
Zero-point vibrational energy (Hartree): 0.101172
Internal energy at 0 K (Hartree): -340.615011
Internal energy at 298.15 K (Hartree): -340.608289
Enthalpy at 298.15 K (Hartree): -340.607345
Free energy at 298.15 K (Hartree): -340.645741
Heat capacity at 298.15 K (cal/mol K): 23.463
Atomization energy at 0 K (kcal/mol): -1251.242905856
Atomization energy at 298.15 K (kcal/mol): -1258.578486066
Atomization enthalpy at 298.15 K (kcal/mol): -1265.690673072
Atomization free energy at 298.15 K (kcal/mol): -1165.651305765