Molecule SMILES: COC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.76101, 1.55876, 1.22188
Dipole moment mu (Debye): 1.153
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1101.9141
Zero-point vibrational energy (Hartree): 0.183938
Internal energy at 0 K (Hartree): -387.055727
Internal energy at 298.15 K (Hartree): -387.047689
Enthalpy at 298.15 K (Hartree): -387.046744
Free energy at 298.15 K (Hartree): -387.088187
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -2016.623163264
Atomization energy at 298.15 K (kcal/mol): -2030.2438736181
Atomization enthalpy at 298.15 K (kcal/mol): -2042.098146137
Atomization free energy at 298.15 K (kcal/mol): -1874.366245455