Molecule SMILES: CC(C)C1OC2COC12
Rotational constants A, B, C (GHz): 2.95737, 1.28333, 1.0826
Dipole moment mu (Debye): 1.0079
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1213.5216
Zero-point vibrational energy (Hartree): 0.181763
Internal energy at 0 K (Hartree): -424.189298
Internal energy at 298.15 K (Hartree): -424.180392
Enthalpy at 298.15 K (Hartree): -424.179448
Free energy at 298.15 K (Hartree): -424.223118
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1963.7643151401
Atomization energy at 298.15 K (kcal/mol): -1976.839720173
Atomization enthalpy at 298.15 K (kcal/mol): -1988.694620201
Atomization free energy at 298.15 K (kcal/mol): -1822.104785899