Molecule SMILES: Cc1c(onn1)C
Rotational constants A, B, C (GHz): 3.52739, 3.48847, 1.79299
Dipole moment mu (Debye): 4.1512
Isotropic polarizability alpha (Bohr^3): 56.29
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 681.7208
Zero-point vibrational energy (Hartree): 0.100671
Internal energy at 0 K (Hartree): -340.632285
Internal energy at 298.15 K (Hartree): -340.62535
Enthalpy at 298.15 K (Hartree): -340.624406
Free energy at 298.15 K (Hartree): -340.663589
Heat capacity at 298.15 K (cal/mol K): 23.796
Atomization energy at 0 K (kcal/mol): -1262.0824963221
Atomization energy at 298.15 K (kcal/mol): -1269.2844171151
Atomization enthalpy at 298.15 K (kcal/mol): -1276.396604121
Atomization free energy at 298.15 K (kcal/mol): -1176.8510863971