Molecule SMILES: CC1C2OC(C)C12C
Rotational constants A, B, C (GHz): 2.24694, 2.20453, 1.70169
Dipole moment mu (Debye): 1.683
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 933.5897
Zero-point vibrational energy (Hartree): 0.175605
Internal energy at 0 K (Hartree): -348.973088
Internal energy at 298.15 K (Hartree): -348.964468
Enthalpy at 298.15 K (Hartree): -348.963523
Free energy at 298.15 K (Hartree): -349.005448
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1868.6144979611
Atomization energy at 298.15 K (kcal/mol): -1880.980817824
Atomization enthalpy at 298.15 K (kcal/mol): -1892.242721847
Atomization free energy at 298.15 K (kcal/mol): -1735.421947657