Molecule SMILES: CCC1(C)OCOC1C
Rotational constants A, B, C (GHz): 2.38823, 1.3718, 1.17148
Dipole moment mu (Debye): 1.1745
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1217.4654
Zero-point vibrational energy (Hartree): 0.204556
Internal energy at 0 K (Hartree): -425.441614
Internal energy at 298.15 K (Hartree): -425.431621
Enthalpy at 298.15 K (Hartree): -425.430677
Free energy at 298.15 K (Hartree): -425.476186
Heat capacity at 298.15 K (cal/mol K): 37.535
Atomization energy at 0 K (kcal/mol): -2121.7522560701
Atomization energy at 298.15 K (kcal/mol): -2135.922664308
Atomization enthalpy at 298.15 K (kcal/mol): -2148.9635563461
Atomization free energy at 298.15 K (kcal/mol): -1967.193651825