Molecule SMILES: CC1(CC1O)C1COC1
Rotational constants A, B, C (GHz): 3.42212, 0.99056, 0.96889
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1321.1826
Zero-point vibrational energy (Hartree): 0.181334
Internal energy at 0 K (Hartree): -424.181438
Internal energy at 298.15 K (Hartree): -424.171877
Enthalpy at 298.15 K (Hartree): -424.170933
Free energy at 298.15 K (Hartree): -424.216935
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1958.8320944001
Atomization energy at 298.15 K (kcal/mol): -1971.496481038
Atomization enthalpy at 298.15 K (kcal/mol): -1983.351381066
Atomization free energy at 298.15 K (kcal/mol): -1818.224897752