Molecule SMILES: C1C2CC11CC=CC1C2
Rotational constants A, B, C (GHz): 3.14814, 1.75608, 1.43055
Dipole moment mu (Debye): 0.1248
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 983.7182
Zero-point vibrational energy (Hartree): 0.186884
Internal energy at 0 K (Hartree): -349.949169
Internal energy at 298.15 K (Hartree): -349.942594
Enthalpy at 298.15 K (Hartree): -349.94165
Free energy at 298.15 K (Hartree): -349.979581
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -2086.432912005
Atomization energy at 298.15 K (kcal/mol): -2100.9722955351
Atomization enthalpy at 298.15 K (kcal/mol): -2112.827195563
Atomization free energy at 298.15 K (kcal/mol): -1943.1468794361