Molecule SMILES: C1CC11CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.1539, 1.56053, 1.47375
Dipole moment mu (Debye): 0.149
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1009.0417
Zero-point vibrational energy (Hartree): 0.185928
Internal energy at 0 K (Hartree): -349.951086
Internal energy at 298.15 K (Hartree): -349.944076
Enthalpy at 298.15 K (Hartree): -349.943132
Free energy at 298.15 K (Hartree): -349.982063
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -2087.635846758
Atomization energy at 298.15 K (kcal/mol): -2101.9022638731
Atomization enthalpy at 298.15 K (kcal/mol): -2113.757163901
Atomization free energy at 298.15 K (kcal/mol): -1944.704356774