Molecule SMILES: COCC1OCC1(C)C
Rotational constants A, B, C (GHz): 2.56936, 1.06289, 0.92005
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1424.7564
Zero-point vibrational energy (Hartree): 0.20337
Internal energy at 0 K (Hartree): -425.401647
Internal energy at 298.15 K (Hartree): -425.391082
Enthalpy at 298.15 K (Hartree): -425.390138
Free energy at 298.15 K (Hartree): -425.437823
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -2096.6726038671
Atomization energy at 298.15 K (kcal/mol): -2110.4840769571
Atomization enthalpy at 298.15 K (kcal/mol): -2123.524968995
Atomization free energy at 298.15 K (kcal/mol): -1943.120524058