Molecule SMILES: c1c2c(no1)CC=C2
Rotational constants A, B, C (GHz): 5.19136, 2.13236, 1.52573
Dipole moment mu (Debye): 3.1974
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 762.2258
Zero-point vibrational energy (Hartree): 0.098213
Internal energy at 0 K (Hartree): -361.461549
Internal energy at 298.15 K (Hartree): -361.456082
Enthalpy at 298.15 K (Hartree): -361.455138
Free energy at 298.15 K (Hartree): -361.490936
Heat capacity at 298.15 K (cal/mol K): 21.825
Atomization energy at 0 K (kcal/mol): -1400.042860008
Atomization energy at 298.15 K (kcal/mol): -1408.167219031
Atomization enthalpy at 298.15 K (kcal/mol): -1415.278778528
Atomization free energy at 298.15 K (kcal/mol): -1311.47498473