Molecule SMILES: CC(C)C1OCOC1C
Rotational constants A, B, C (GHz): 2.50668, 1.28872, 0.9824
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1309.8704
Zero-point vibrational energy (Hartree): 0.20487
Internal energy at 0 K (Hartree): -425.439632
Internal energy at 298.15 K (Hartree): -425.429673
Enthalpy at 298.15 K (Hartree): -425.428729
Free energy at 298.15 K (Hartree): -425.474364
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2120.5085332321
Atomization energy at 298.15 K (kcal/mol): -2134.700276776
Atomization enthalpy at 298.15 K (kcal/mol): -2147.741168814
Atomization free energy at 298.15 K (kcal/mol): -1966.050330427