Molecule SMILES: CC(C)C1CC2OC2C1
Rotational constants A, B, C (GHz): 3.29534, 1.07045, 0.89774
Dipole moment mu (Debye): 1.8075
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1381.9862
Zero-point vibrational energy (Hartree): 0.205915
Internal energy at 0 K (Hartree): -388.293036
Internal energy at 298.15 K (Hartree): -388.283872
Enthalpy at 298.15 K (Hartree): -388.282928
Free energy at 298.15 K (Hartree): -388.327225
Heat capacity at 298.15 K (cal/mol K): 35.402
Atomization energy at 0 K (kcal/mol): -2165.194076631
Atomization energy at 298.15 K (kcal/mol): -2179.8853173391
Atomization enthalpy at 298.15 K (kcal/mol): -2192.926209377
Atomization free energy at 298.15 K (kcal/mol): -2010.6511601111