Molecule SMILES: c1c[nH]c2c1CC=C2
Rotational constants A, B, C (GHz): 5.04105, 2.10001, 1.49606
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 803.2093
Zero-point vibrational energy (Hartree): 0.122356
Internal energy at 0 K (Hartree): -325.56848
Internal energy at 298.15 K (Hartree): -325.562523
Enthalpy at 298.15 K (Hartree): -325.561579
Free energy at 298.15 K (Hartree): -325.598141
Heat capacity at 298.15 K (cal/mol K): 24.412
Atomization energy at 0 K (kcal/mol): -1603.4762577361
Atomization energy at 298.15 K (kcal/mol): -1613.0708703461
Atomization enthalpy at 298.15 K (kcal/mol): -1621.368421853
Atomization free energy at 298.15 K (kcal/mol): -1501.9653818241