Molecule SMILES: CC(C)C1OCC11CO1
Rotational constants A, B, C (GHz): 2.69124, 1.21013, 1.08399
Dipole moment mu (Debye): 1.7627
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1244.513
Zero-point vibrational energy (Hartree): 0.180508
Internal energy at 0 K (Hartree): -424.188389
Internal energy at 298.15 K (Hartree): -424.178933
Enthalpy at 298.15 K (Hartree): -424.177988
Free energy at 298.15 K (Hartree): -424.222719
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1963.193909459
Atomization energy at 298.15 K (kcal/mol): -1975.924184542
Atomization enthalpy at 298.15 K (kcal/mol): -1987.7784570611
Atomization free energy at 298.15 K (kcal/mol): -1821.854409808