Molecule SMILES: CC1(C)C2OCCOC12
Rotational constants A, B, C (GHz): 2.94599, 1.35314, 1.25273
Dipole moment mu (Debye): 0.7474
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1133.0453
Zero-point vibrational energy (Hartree): 0.182088
Internal energy at 0 K (Hartree): -424.203092
Internal energy at 298.15 K (Hartree): -424.194055
Enthalpy at 298.15 K (Hartree): -424.193111
Free energy at 298.15 K (Hartree): -424.236673
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1972.4201742861
Atomization energy at 298.15 K (kcal/mol): -1985.41337564
Atomization enthalpy at 298.15 K (kcal/mol): -1997.268275668
Atomization free energy at 298.15 K (kcal/mol): -1830.610670394