Molecule SMILES: CC1CC2COC1OC2
Rotational constants A, B, C (GHz): 2.51962, 1.64128, 1.61382
Dipole moment mu (Debye): 2.2082
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1001.3728
Zero-point vibrational energy (Hartree): 0.185772
Internal energy at 0 K (Hartree): -424.245705
Internal energy at 298.15 K (Hartree): -424.237995
Enthalpy at 298.15 K (Hartree): -424.237051
Free energy at 298.15 K (Hartree): -424.277897
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1999.1602153031
Atomization energy at 298.15 K (kcal/mol): -2012.9861211001
Atomization enthalpy at 298.15 K (kcal/mol): -2024.8410211281
Atomization free energy at 298.15 K (kcal/mol): -1856.4791014101