Molecule SMILES: CC1C2OCC1(C)C2O
Rotational constants A, B, C (GHz): 2.07997, 1.64142, 1.50155
Dipole moment mu (Debye): 0.9353
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1061.5022
Zero-point vibrational energy (Hartree): 0.182286
Internal energy at 0 K (Hartree): -424.206799
Internal energy at 298.15 K (Hartree): -424.197922
Enthalpy at 298.15 K (Hartree): -424.196978
Free energy at 298.15 K (Hartree): -424.239517
Heat capacity at 298.15 K (cal/mol K): 34.838
Atomization energy at 0 K (kcal/mol): -1974.7463501491
Atomization energy at 298.15 K (kcal/mol): -1987.839952943
Atomization enthalpy at 298.15 K (kcal/mol): -1999.694852971
Atomization free energy at 298.15 K (kcal/mol): -1832.39530599