Molecule SMILES: C1Cc2c(onn2)C=C1
Rotational constants A, B, C (GHz): 3.63941, 1.60388, 1.14236
Dipole moment mu (Debye): 4.7175
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1002.263
Zero-point vibrational energy (Hartree): 0.114904
Internal energy at 0 K (Hartree): -416.808462
Internal energy at 298.15 K (Hartree): -416.801849
Enthalpy at 298.15 K (Hartree): -416.800904
Free energy at 298.15 K (Hartree): -416.83944
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1564.9390475191
Atomization energy at 298.15 K (kcal/mol): -1574.121386716
Atomization enthalpy at 298.15 K (kcal/mol): -1582.4176832051
Atomization free energy at 298.15 K (kcal/mol): -1461.2488328501