Molecule SMILES: CC(C)OC1CC(C)C1
Rotational constants A, B, C (GHz): 4.00143, 0.75873, 0.69006
Dipole moment mu (Debye): 0.9783
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1778.0462
Zero-point vibrational energy (Hartree): 0.226797
Internal energy at 0 K (Hartree): -389.490399
Internal energy at 298.15 K (Hartree): -389.479721
Enthalpy at 298.15 K (Hartree): -389.478776
Free energy at 298.15 K (Hartree): -389.526809
Heat capacity at 298.15 K (cal/mol K): 39.779
Atomization energy at 0 K (kcal/mol): -2288.6985154841
Atomization energy at 298.15 K (kcal/mol): -2304.216813054
Atomization enthalpy at 298.15 K (kcal/mol): -2318.443069593
Atomization free energy at 298.15 K (kcal/mol): -2122.178334681