Molecule SMILES: CC1C2C1C1OC2C1O
Rotational constants A, B, C (GHz): 4.02155, 1.19513, 1.12799
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1148.1877
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -422.96948
Internal energy at 298.15 K (Hartree): -422.962028
Enthalpy at 298.15 K (Hartree): -422.961084
Free energy at 298.15 K (Hartree): -423.000921
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1826.169161692
Atomization energy at 298.15 K (kcal/mol): -1838.379859323
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0487673411
Atomization free energy at 298.15 K (kcal/mol): -1696.3877503121