Molecule SMILES: COCC1C2OC1C2C
Rotational constants A, B, C (GHz): 3.7348, 0.89011, 0.8103
Dipole moment mu (Debye): 1.4434
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1515.6551
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -424.140835
Internal energy at 298.15 K (Hartree): -424.131543
Enthalpy at 298.15 K (Hartree): -424.130598
Free energy at 298.15 K (Hartree): -424.175453
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1933.353346473
Atomization energy at 298.15 K (kcal/mol): -1946.186533032
Atomization enthalpy at 298.15 K (kcal/mol): -1958.040805551
Atomization free energy at 298.15 K (kcal/mol): -1792.194569414