Molecule SMILES: CC1C2OC2C1(C)O
Rotational constants A, B, C (GHz): 2.63218, 2.1487, 1.76424
Dipole moment mu (Debye): 1.821
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 857.2805
Zero-point vibrational energy (Hartree): 0.151424
Internal energy at 0 K (Hartree): -384.903348
Internal energy at 298.15 K (Hartree): -384.895096
Enthalpy at 298.15 K (Hartree): -384.894152
Free energy at 298.15 K (Hartree): -384.935237
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1688.5187874521
Atomization energy at 298.15 K (kcal/mol): -1699.33829763
Atomization enthalpy at 298.15 K (kcal/mol): -1709.414837152
Atomization free energy at 298.15 K (kcal/mol): -1568.145618509