Molecule SMILES: CC1CCOCC(O)C1
Rotational constants A, B, C (GHz): 1.99119, 1.46033, 0.91814
Dipole moment mu (Debye): 0.5277
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1334.7895
Zero-point vibrational energy (Hartree): 0.206668
Internal energy at 0 K (Hartree): -425.431102
Internal energy at 298.15 K (Hartree): -425.421719
Enthalpy at 298.15 K (Hartree): -425.420775
Free energy at 298.15 K (Hartree): -425.464841
Heat capacity at 298.15 K (cal/mol K): 36.321
Atomization energy at 0 K (kcal/mol): -2115.1558814621
Atomization energy at 298.15 K (kcal/mol): -2129.70907019
Atomization enthalpy at 298.15 K (kcal/mol): -2142.749962228
Atomization free energy at 298.15 K (kcal/mol): -1960.07456222