Molecule SMILES: COCC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.38347, 1.11067, 0.86003
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1453.3016
Zero-point vibrational energy (Hartree): 0.203597
Internal energy at 0 K (Hartree): -425.405657
Internal energy at 298.15 K (Hartree): -425.395118
Enthalpy at 298.15 K (Hartree): -425.394174
Free energy at 298.15 K (Hartree): -425.441833
Heat capacity at 298.15 K (cal/mol K): 37.801
Atomization energy at 0 K (kcal/mol): -2099.1889149571
Atomization energy at 298.15 K (kcal/mol): -2113.0167032811
Atomization enthalpy at 298.15 K (kcal/mol): -2126.0575953191
Atomization free energy at 298.15 K (kcal/mol): -1945.6368351481