Molecule SMILES: C1C2CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.26627, 2.89119, 2.03231
Dipole moment mu (Debye): 0.1985
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 733.7119
Zero-point vibrational energy (Hartree): 0.157589
Internal energy at 0 K (Hartree): -310.652138
Internal energy at 298.15 K (Hartree): -310.646425
Enthalpy at 298.15 K (Hartree): -310.64548
Free energy at 298.15 K (Hartree): -310.681514
Heat capacity at 298.15 K (cal/mol K): 24.581
Atomization energy at 0 K (kcal/mol): -1804.233957088
Atomization energy at 298.15 K (kcal/mol): -1816.6479676351
Atomization enthalpy at 298.15 K (kcal/mol): -1826.723879648
Atomization free energy at 298.15 K (kcal/mol): -1682.795905372