Molecule SMILES: CC1C2OC2(C)C1(C)O
Rotational constants A, B, C (GHz): 2.14916, 1.68537, 1.29311
Dipole moment mu (Debye): 1.666
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1110.1371
Zero-point vibrational energy (Hartree): 0.17902
Internal energy at 0 K (Hartree): -424.20326
Internal energy at 298.15 K (Hartree): -424.193364
Enthalpy at 298.15 K (Hartree): -424.192419
Free energy at 298.15 K (Hartree): -424.236966
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -1972.5255957981
Atomization energy at 298.15 K (kcal/mol): -1984.979766921
Atomization enthalpy at 298.15 K (kcal/mol): -1996.83403944
Atomization free energy at 298.15 K (kcal/mol): -1830.794530531