Molecule SMILES: CC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.8182, 2.02335, 1.8558
Dipole moment mu (Debye): 0.3016
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 817.5113
Zero-point vibrational energy (Hartree): 0.156088
Internal energy at 0 K (Hartree): -310.666194
Internal energy at 298.15 K (Hartree): -310.659693
Enthalpy at 298.15 K (Hartree): -310.658748
Free energy at 298.15 K (Hartree): -310.696383
Heat capacity at 298.15 K (cal/mol K): 26.941
Atomization energy at 0 K (kcal/mol): -1813.054223592
Atomization energy at 298.15 K (kcal/mol): -1824.9737570471
Atomization enthalpy at 298.15 K (kcal/mol): -1835.04966906
Atomization free energy at 298.15 K (kcal/mol): -1692.1263366931