Molecule SMILES: CC1CC(C)(C)OCO1
Rotational constants A, B, C (GHz): 2.5724, 1.29686, 1.10143
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1252.5027
Zero-point vibrational energy (Hartree): 0.205095
Internal energy at 0 K (Hartree): -425.448378
Internal energy at 298.15 K (Hartree): -425.438896
Enthalpy at 298.15 K (Hartree): -425.437952
Free energy at 298.15 K (Hartree): -425.481757
Heat capacity at 298.15 K (cal/mol K): 37.19
Atomization energy at 0 K (kcal/mol): -2125.9967269461
Atomization energy at 298.15 K (kcal/mol): -2140.4877922831
Atomization enthalpy at 298.15 K (kcal/mol): -2153.528684321
Atomization free energy at 298.15 K (kcal/mol): -1970.6895044641