Molecule SMILES: CC(C)CC1COC1C
Rotational constants A, B, C (GHz): 2.86183, 0.84232, 0.78328
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1647.2725
Zero-point vibrational energy (Hartree): 0.227333
Internal energy at 0 K (Hartree): -389.485796
Internal energy at 298.15 K (Hartree): -389.475013
Enthalpy at 298.15 K (Hartree): -389.474069
Free energy at 298.15 K (Hartree): -389.522519
Heat capacity at 298.15 K (cal/mol K): 39.387
Atomization energy at 0 K (kcal/mol): -2285.8100915571
Atomization energy at 298.15 K (kcal/mol): -2301.2625006821
Atomization enthalpy at 298.15 K (kcal/mol): -2315.48938473
Atomization free energy at 298.15 K (kcal/mol): -2119.4863210711