Molecule SMILES: CCC1(CCOCC1)C
Rotational constants A, B, C (GHz): 2.86531, 1.11337, 1.02028
Dipole moment mu (Debye): 1.3284
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1344.0535
Zero-point vibrational energy (Hartree): 0.230219
Internal energy at 0 K (Hartree): -389.509403
Internal energy at 298.15 K (Hartree): -389.499888
Enthalpy at 298.15 K (Hartree): -389.498944
Free energy at 298.15 K (Hartree): -389.543028
Heat capacity at 298.15 K (cal/mol K): 37.702
Atomization energy at 0 K (kcal/mol): -2300.6236965201
Atomization energy at 298.15 K (kcal/mol): -2316.8717870571
Atomization enthalpy at 298.15 K (kcal/mol): -2331.098671105
Atomization free energy at 298.15 K (kcal/mol): -2132.3559031521