Molecule SMILES: CC1(O)C2CC1OC2
Rotational constants A, B, C (GHz): 3.32399, 2.26918, 1.86902
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 791.3143
Zero-point vibrational energy (Hartree): 0.155014
Internal energy at 0 K (Hartree): -384.919861
Internal energy at 298.15 K (Hartree): -384.912971
Enthalpy at 298.15 K (Hartree): -384.912027
Free energy at 298.15 K (Hartree): -384.950319
Heat capacity at 298.15 K (cal/mol K): 28.347
Atomization energy at 0 K (kcal/mol): -1698.8808435691
Atomization energy at 298.15 K (kcal/mol): -1710.555021005
Atomization enthalpy at 298.15 K (kcal/mol): -1720.631560527
Atomization free energy at 298.15 K (kcal/mol): -1577.609709247