Molecule SMILES: OC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.95238, 1.98641, 1.76911
Dipole moment mu (Debye): 1.4043
Isotropic polarizability alpha (Bohr^3): 59.38
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 779.5469
Zero-point vibrational energy (Hartree): 0.132156
Internal energy at 0 K (Hartree): -420.839796
Internal energy at 298.15 K (Hartree): -420.833305
Enthalpy at 298.15 K (Hartree): -420.832361
Free energy at 298.15 K (Hartree): -420.870018
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1512.306102635
Atomization energy at 298.15 K (kcal/mol): -1522.452923165
Atomization enthalpy at 298.15 K (kcal/mol): -1531.343470677
Atomization free energy at 298.15 K (kcal/mol): -1404.001814289