Molecule SMILES: O=CCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.85487, 0.94623, 0.90911
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1323.3007
Zero-point vibrational energy (Hartree): 0.159192
Internal energy at 0 K (Hartree): -423.029701
Internal energy at 298.15 K (Hartree): -423.021362
Enthalpy at 298.15 K (Hartree): -423.020418
Free energy at 298.15 K (Hartree): -423.063852
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1863.9583811811
Atomization energy at 298.15 K (kcal/mol): -1875.6124783291
Atomization enthalpy at 298.15 K (kcal/mol): -1886.281386347
Atomization free energy at 298.15 K (kcal/mol): -1735.8775191911