Molecule SMILES: CC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.357, 2.19254, 1.96882
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 787.7213
Zero-point vibrational energy (Hartree): 0.156505
Internal energy at 0 K (Hartree): -384.953799
Internal energy at 298.15 K (Hartree): -384.947199
Enthalpy at 298.15 K (Hartree): -384.946255
Free energy at 298.15 K (Hartree): -384.984332
Heat capacity at 298.15 K (cal/mol K): 26.335
Atomization energy at 0 K (kcal/mol): -1720.1772440111
Atomization energy at 298.15 K (kcal/mol): -1732.0333990571
Atomization enthalpy at 298.15 K (kcal/mol): -1742.109938579
Atomization free energy at 298.15 K (kcal/mol): -1598.9531728641