Molecule SMILES: CC12CCC11CC(C1)C2
Rotational constants A, B, C (GHz): 2.4799, 1.88846, 1.56586
Dipole moment mu (Debye): 0.0648
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1003.3876
Zero-point vibrational energy (Hartree): 0.208644
Internal energy at 0 K (Hartree): -351.113443
Internal energy at 298.15 K (Hartree): -351.106036
Enthalpy at 298.15 K (Hartree): -351.105092
Free energy at 298.15 K (Hartree): -351.144396
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -2189.1737055571
Atomization energy at 298.15 K (kcal/mol): -2204.9681070871
Atomization enthalpy at 298.15 K (kcal/mol): -2218.008999125
Atomization free energy at 298.15 K (kcal/mol): -2032.856193585