Molecule SMILES: CCOC1C2CC1O2
Rotational constants A, B, C (GHz): 6.07138, 1.12793, 1.09866
Dipole moment mu (Debye): 1.9455
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1141.2566
Zero-point vibrational energy (Hartree): 0.152806
Internal energy at 0 K (Hartree): -384.859738
Internal energy at 298.15 K (Hartree): -384.851973
Enthalpy at 298.15 K (Hartree): -384.851029
Free energy at 298.15 K (Hartree): -384.89254
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1661.1531199621
Atomization energy at 298.15 K (kcal/mol): -1672.278227023
Atomization enthalpy at 298.15 K (kcal/mol): -1682.354766545
Atomization free energy at 298.15 K (kcal/mol): -1541.352866736