Molecule SMILES: C1C2CC3C=CC2C13
Rotational constants A, B, C (GHz): 3.91697, 2.51217, 2.2481
Dipole moment mu (Debye): 0.1837
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 710.0865
Zero-point vibrational energy (Hartree): 0.158467
Internal energy at 0 K (Hartree): -310.659307
Internal energy at 298.15 K (Hartree): -310.65397
Enthalpy at 298.15 K (Hartree): -310.653026
Free energy at 298.15 K (Hartree): -310.688228
Heat capacity at 298.15 K (cal/mol K): 23.917
Atomization energy at 0 K (kcal/mol): -1808.732569109
Atomization energy at 298.15 K (kcal/mol): -1821.3825230401
Atomization enthalpy at 298.15 K (kcal/mol): -1831.459062562
Atomization free energy at 298.15 K (kcal/mol): -1687.009000798