Molecule SMILES: COC1CC2(C)CC12C
Rotational constants A, B, C (GHz): 2.74901, 1.19572, 0.99602
Dipole moment mu (Debye): 1.0535
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1334.4543
Zero-point vibrational energy (Hartree): 0.203753
Internal energy at 0 K (Hartree): -388.266728
Internal energy at 298.15 K (Hartree): -388.256635
Enthalpy at 298.15 K (Hartree): -388.255691
Free energy at 298.15 K (Hartree): -388.301293
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -2148.6855698591
Atomization energy at 298.15 K (kcal/mol): -2162.793854706
Atomization enthalpy at 298.15 K (kcal/mol): -2175.834746744
Atomization free energy at 298.15 K (kcal/mol): -1994.3785967231