Molecule SMILES: CC(C)C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 3.47533, 1.00555, 0.96539
Dipole moment mu (Debye): 1.4489
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1386.093
Zero-point vibrational energy (Hartree): 0.204285
Internal energy at 0 K (Hartree): -388.268322
Internal energy at 298.15 K (Hartree): -388.258667
Enthalpy at 298.15 K (Hartree): -388.257722
Free energy at 298.15 K (Hartree): -388.303054
Heat capacity at 298.15 K (cal/mol K): 36.945
Atomization energy at 0 K (kcal/mol): -2149.6858192051
Atomization energy at 298.15 K (kcal/mol): -2164.0689529941
Atomization enthalpy at 298.15 K (kcal/mol): -2177.109217523
Atomization free energy at 298.15 K (kcal/mol): -1995.483640072