Molecule SMILES: CCC1C2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.37899, 1.25613, 1.08435
Dipole moment mu (Debye): 1.482
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1263.9836
Zero-point vibrational energy (Hartree): 0.18017
Internal energy at 0 K (Hartree): -424.167876
Internal energy at 298.15 K (Hartree): -424.158253
Enthalpy at 298.15 K (Hartree): -424.157309
Free energy at 298.15 K (Hartree): -424.202068
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1950.321817342
Atomization energy at 298.15 K (kcal/mol): -1962.947298422
Atomization enthalpy at 298.15 K (kcal/mol): -1974.80219845
Atomization free energy at 298.15 K (kcal/mol): -1808.895721449