Molecule SMILES: CC1C2CC1C(C)C=C2
Rotational constants A, B, C (GHz): 2.41716, 1.59105, 1.26082
Dipole moment mu (Debye): 0.1908
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1142.9463
Zero-point vibrational energy (Hartree): 0.207748
Internal energy at 0 K (Hartree): -351.160314
Internal energy at 298.15 K (Hartree): -351.151975
Enthalpy at 298.15 K (Hartree): -351.151031
Free energy at 298.15 K (Hartree): -351.192462
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -2218.5856798961
Atomization energy at 298.15 K (kcal/mol): -2233.7952430381
Atomization enthalpy at 298.15 K (kcal/mol): -2246.836135076
Atomization free energy at 298.15 K (kcal/mol): -2063.018041179