Molecule SMILES: COCC1C2OCC12C
Rotational constants A, B, C (GHz): 3.26792, 0.95037, 0.84644
Dipole moment mu (Debye): 1.9258
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1468.6061
Zero-point vibrational energy (Hartree): 0.18078
Internal energy at 0 K (Hartree): -424.16835
Internal energy at 298.15 K (Hartree): -424.158725
Enthalpy at 298.15 K (Hartree): -424.15778
Free energy at 298.15 K (Hartree): -424.203388
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1950.619256608
Atomization energy at 298.15 K (kcal/mol): -1963.2434826701
Atomization enthalpy at 298.15 K (kcal/mol): -1975.097755189
Atomization free energy at 298.15 K (kcal/mol): -1809.7240333291