Molecule SMILES: O=C1C2CC1OCCC2
Rotational constants A, B, C (GHz): 2.2329, 1.75931, 1.52799
Dipole moment mu (Debye): 3.2095
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 988.7486
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -423.029439
Internal energy at 298.15 K (Hartree): -423.02193
Enthalpy at 298.15 K (Hartree): -423.020986
Free energy at 298.15 K (Hartree): -423.061167
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1863.7939738231
Atomization energy at 298.15 K (kcal/mol): -1875.968903441
Atomization enthalpy at 298.15 K (kcal/mol): -1886.637811459
Atomization free energy at 298.15 K (kcal/mol): -1734.192657526