Molecule SMILES: CC(C)(C1CCC1)OC
Rotational constants A, B, C (GHz): 2.48489, 1.11967, 1.09387
Dipole moment mu (Debye): 1.1572
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1350.5157
Zero-point vibrational energy (Hartree): 0.227017
Internal energy at 0 K (Hartree): -389.479549
Internal energy at 298.15 K (Hartree): -389.46888
Enthalpy at 298.15 K (Hartree): -389.467936
Free energy at 298.15 K (Hartree): -389.515
Heat capacity at 298.15 K (cal/mol K): 40.031
Atomization energy at 0 K (kcal/mol): -2281.8900428341
Atomization energy at 298.15 K (kcal/mol): -2297.4139879851
Atomization enthalpy at 298.15 K (kcal/mol): -2311.640872033
Atomization free energy at 298.15 K (kcal/mol): -2114.7680809001