Molecule SMILES: C1CC1C1C2CC=CC12
Rotational constants A, B, C (GHz): 3.28215, 1.16763, 1.13549
Dipole moment mu (Debye): 0.1538
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1210.1836
Zero-point vibrational energy (Hartree): 0.184506
Internal energy at 0 K (Hartree): -349.936205
Internal energy at 298.15 K (Hartree): -349.928363
Enthalpy at 298.15 K (Hartree): -349.927419
Free energy at 298.15 K (Hartree): -349.968887
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -2078.297885329
Atomization energy at 298.15 K (kcal/mol): -2092.0422149561
Atomization enthalpy at 298.15 K (kcal/mol): -2103.897114984
Atomization free energy at 298.15 K (kcal/mol): -1936.4362981901