Molecule SMILES: CC(C)(C)OCCOC
Rotational constants A, B, C (GHz): 3.13678, 0.73724, 0.70468
Dipole moment mu (Debye): 0.9224
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1808.4127
Zero-point vibrational energy (Hartree): 0.224453
Internal energy at 0 K (Hartree): -426.617265
Internal energy at 298.15 K (Hartree): -426.605381
Enthalpy at 298.15 K (Hartree): -426.604437
Free energy at 298.15 K (Hartree): -426.655348
Heat capacity at 298.15 K (cal/mol K): 42.45
Atomization energy at 0 K (kcal/mol): -2231.632219515
Atomization energy at 298.15 K (kcal/mol): -2246.393113722
Atomization enthalpy at 298.15 K (kcal/mol): -2260.61999777
Atomization free energy at 298.15 K (kcal/mol): -2065.9058375971