Molecule SMILES: COC1(C)C2CC=CC12
Rotational constants A, B, C (GHz): 2.5385, 1.57766, 1.31553
Dipole moment mu (Debye): 0.8817
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1091.3083
Zero-point vibrational energy (Hartree): 0.182031
Internal energy at 0 K (Hartree): -387.080164
Internal energy at 298.15 K (Hartree): -387.071293
Enthalpy at 298.15 K (Hartree): -387.070348
Free energy at 298.15 K (Hartree): -387.113274
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -2031.9576006971
Atomization energy at 298.15 K (kcal/mol): -2045.0555960541
Atomization enthalpy at 298.15 K (kcal/mol): -2056.909868573
Atomization free energy at 298.15 K (kcal/mol): -1890.108563738