Molecule SMILES: CC(C)C1C2OC2C1O
Rotational constants A, B, C (GHz): 2.4868, 1.4207, 1.06185
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1205.3031
Zero-point vibrational energy (Hartree): 0.181176
Internal energy at 0 K (Hartree): -424.190685
Internal energy at 298.15 K (Hartree): -424.181463
Enthalpy at 298.15 K (Hartree): -424.180519
Free energy at 298.15 K (Hartree): -424.224513
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1964.634670123
Atomization energy at 298.15 K (kcal/mol): -1977.5117823121
Atomization enthalpy at 298.15 K (kcal/mol): -1989.36668234
Atomization free energy at 298.15 K (kcal/mol): -1822.9801609541