Molecule SMILES: C1C2C=CC3CC3C12
Rotational constants A, B, C (GHz): 3.31439, 2.49159, 1.74098
Dipole moment mu (Debye): 0.4267
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 798.9679
Zero-point vibrational energy (Hartree): 0.157115
Internal energy at 0 K (Hartree): -310.657003
Internal energy at 298.15 K (Hartree): -310.650763
Enthalpy at 298.15 K (Hartree): -310.649819
Free energy at 298.15 K (Hartree): -310.686955
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1807.286788373
Atomization energy at 298.15 K (kcal/mol): -1819.370101677
Atomization enthalpy at 298.15 K (kcal/mol): -1829.446641199
Atomization free energy at 298.15 K (kcal/mol): -1686.2101818411