Molecule SMILES: OC12CCC11CC(C1)C2
Rotational constants A, B, C (GHz): 2.57248, 1.91304, 1.61285
Dipole moment mu (Debye): 1.2566
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 952.5353
Zero-point vibrational energy (Hartree): 0.184761
Internal energy at 0 K (Hartree): -387.044951
Internal energy at 298.15 K (Hartree): -387.037668
Enthalpy at 298.15 K (Hartree): -387.036724
Free energy at 298.15 K (Hartree): -387.075841
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -2009.8611262801
Atomization energy at 298.15 K (kcal/mol): -2023.9556059291
Atomization enthalpy at 298.15 K (kcal/mol): -2035.810505957
Atomization free energy at 298.15 K (kcal/mol): -1866.619019341