Molecule SMILES: CC1OC2(C)CC2C1O
Rotational constants A, B, C (GHz): 2.65146, 1.48662, 1.12987
Dipole moment mu (Debye): 1.5182
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1160.0704
Zero-point vibrational energy (Hartree): 0.181221
Internal energy at 0 K (Hartree): -424.222341
Internal energy at 298.15 K (Hartree): -424.213029
Enthalpy at 298.15 K (Hartree): -424.212085
Free energy at 298.15 K (Hartree): -424.256022
Heat capacity at 298.15 K (cal/mol K): 35.752
Atomization energy at 0 K (kcal/mol): -1984.499095027
Atomization energy at 298.15 K (kcal/mol): -1997.319731406
Atomization enthalpy at 298.15 K (kcal/mol): -2009.174631434
Atomization free energy at 298.15 K (kcal/mol): -1842.752342035