Molecule SMILES: O=CC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.48321, 1.16455, 1.01907
Dipole moment mu (Debye): 3.8162
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1183.8465
Zero-point vibrational energy (Hartree): 0.134375
Internal energy at 0 K (Hartree): -458.945665
Internal energy at 298.15 K (Hartree): -458.937353
Enthalpy at 298.15 K (Hartree): -458.936409
Free energy at 298.15 K (Hartree): -458.97969
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1674.8918020081
Atomization energy at 298.15 K (kcal/mol): -1684.785108902
Atomization enthalpy at 298.15 K (kcal/mol): -1694.26802491
Atomization free energy at 298.15 K (kcal/mol): -1559.846811984