Molecule SMILES: CC1C2OC1(C)C2C
Rotational constants A, B, C (GHz): 2.75229, 1.90361, 1.62436
Dipole moment mu (Debye): 1.8714
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 946.5479
Zero-point vibrational energy (Hartree): 0.17524
Internal energy at 0 K (Hartree): -348.952326
Internal energy at 298.15 K (Hartree): -348.943814
Enthalpy at 298.15 K (Hartree): -348.94287
Free energy at 298.15 K (Hartree): -348.984544
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1855.5861561031
Atomization energy at 298.15 K (kcal/mol): -1868.020246938
Atomization enthalpy at 298.15 K (kcal/mol): -1879.28277847
Atomization free energy at 298.15 K (kcal/mol): -1722.3044995211