Molecule SMILES: CC1OC1C(O)C1CC1
Rotational constants A, B, C (GHz): 2.74771, 1.05215, 0.9023
Dipole moment mu (Debye): 1.1845
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1393.0263
Zero-point vibrational energy (Hartree): 0.180187
Internal energy at 0 K (Hartree): -424.18829
Internal energy at 298.15 K (Hartree): -424.178205
Enthalpy at 298.15 K (Hartree): -424.17726
Free energy at 298.15 K (Hartree): -424.224212
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -1963.1317860681
Atomization energy at 298.15 K (kcal/mol): -1975.4673579901
Atomization enthalpy at 298.15 K (kcal/mol): -1987.321630509
Atomization free energy at 298.15 K (kcal/mol): -1822.791280745