Molecule SMILES: CC(C)OC1CC1
Rotational constants A, B, C (GHz): 5.51613, 1.59635, 1.34612
Dipole moment mu (Debye): 1.0281
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 954.8802
Zero-point vibrational energy (Hartree): 0.169742
Internal energy at 0 K (Hartree): -310.902683
Internal energy at 298.15 K (Hartree): -310.894404
Enthalpy at 298.15 K (Hartree): -310.89346
Free energy at 298.15 K (Hartree): -310.935305
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1728.282777764
Atomization energy at 298.15 K (kcal/mol): -1739.973897943
Atomization enthalpy at 298.15 K (kcal/mol): -1750.644060979
Atomization free energy at 298.15 K (kcal/mol): -1604.3817532231