Molecule SMILES: CC1CC2(C)OC12CO
Rotational constants A, B, C (GHz): 2.06026, 1.59604, 1.0631
Dipole moment mu (Debye): 2.0345
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1217.504
Zero-point vibrational energy (Hartree): 0.180229
Internal energy at 0 K (Hartree): -424.201205
Internal energy at 298.15 K (Hartree): -424.191375
Enthalpy at 298.15 K (Hartree): -424.190431
Free energy at 298.15 K (Hartree): -424.235755
Heat capacity at 298.15 K (cal/mol K): 36.637
Atomization energy at 0 K (kcal/mol): -1971.2360648031
Atomization energy at 298.15 K (kcal/mol): -1983.7316515201
Atomization enthalpy at 298.15 K (kcal/mol): -1995.586551548
Atomization free energy at 298.15 K (kcal/mol): -1830.034617132