Molecule SMILES: CC(C)CC1CCOC1
Rotational constants A, B, C (GHz): 3.59222, 0.77449, 0.74477
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1692.2318
Zero-point vibrational energy (Hartree): 0.229155
Internal energy at 0 K (Hartree): -389.507344
Internal energy at 298.15 K (Hartree): -389.497026
Enthalpy at 298.15 K (Hartree): -389.496082
Free energy at 298.15 K (Hartree): -389.543633
Heat capacity at 298.15 K (cal/mol K): 37.818
Atomization energy at 0 K (kcal/mol): -2299.3316554891
Atomization energy at 298.15 K (kcal/mol): -2315.0758562991
Atomization enthalpy at 298.15 K (kcal/mol): -2329.302740347
Atomization free energy at 298.15 K (kcal/mol): -2132.7355460971