Molecule SMILES: O=C1CC2OC12C1CC1
Rotational constants A, B, C (GHz): 3.16283, 1.35751, 1.07718
Dipole moment mu (Debye): 2.6797
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1129.1074
Zero-point vibrational energy (Hartree): 0.134888
Internal energy at 0 K (Hartree): -421.788737
Internal energy at 298.15 K (Hartree): -421.780806
Enthalpy at 298.15 K (Hartree): -421.779862
Free energy at 298.15 K (Hartree): -421.821687
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1713.0939224191
Atomization energy at 298.15 K (kcal/mol): -1723.226937751
Atomization enthalpy at 298.15 K (kcal/mol): -1732.709853759
Atomization free energy at 298.15 K (kcal/mol): -1597.6303838921