Molecule SMILES: CC1(C)OC2CC1C2O
Rotational constants A, B, C (GHz): 2.99207, 1.39877, 1.26279
Dipole moment mu (Debye): 0.6705
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1104.0347
Zero-point vibrational energy (Hartree): 0.181988
Internal energy at 0 K (Hartree): -424.204438
Internal energy at 298.15 K (Hartree): -424.195728
Enthalpy at 298.15 K (Hartree): -424.194784
Free energy at 298.15 K (Hartree): -424.23698
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -1973.2648014001
Atomization energy at 298.15 K (kcal/mol): -1986.463198197
Atomization enthalpy at 298.15 K (kcal/mol): -1998.318098225
Atomization free energy at 298.15 K (kcal/mol): -1830.803315657