Molecule SMILES: CC12CC(C1)C21CCC1
Rotational constants A, B, C (GHz): 2.68568, 1.4258, 1.32968
Dipole moment mu (Debye): 0.1946
Isotropic polarizability alpha (Bohr^3): 89.99
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3587
Electronic spatial extent r2 (Bohr^2): 1135.5175
Zero-point vibrational energy (Hartree): 0.206622
Internal energy at 0 K (Hartree): -351.104051
Internal energy at 298.15 K (Hartree): -351.095658
Enthalpy at 298.15 K (Hartree): -351.094714
Free energy at 298.15 K (Hartree): -351.136662
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -2183.2801410291
Atomization energy at 298.15 K (kcal/mol): -2198.4558186851
Atomization enthalpy at 298.15 K (kcal/mol): -2211.496710723
Atomization free energy at 298.15 K (kcal/mol): -2028.0030389791