Molecule SMILES: CC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.30358, 2.29441, 1.8549
Dipole moment mu (Debye): 0.178
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 825.1222
Zero-point vibrational energy (Hartree): 0.179519
Internal energy at 0 K (Hartree): -311.837366
Internal energy at 298.15 K (Hartree): -311.830748
Enthalpy at 298.15 K (Hartree): -311.829803
Free energy at 298.15 K (Hartree): -311.867467
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1920.123574226
Atomization energy at 298.15 K (kcal/mol): -1933.7467946161
Atomization enthalpy at 298.15 K (kcal/mol): -1945.008698639
Atomization free energy at 298.15 K (kcal/mol): -1785.769504763