Molecule SMILES: CC1C2OC3C(O)C2C13
Rotational constants A, B, C (GHz): 3.93593, 1.34004, 1.27933
Dipole moment mu (Debye): 0.5431
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1053.746
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -422.977057
Internal energy at 298.15 K (Hartree): -422.969585
Enthalpy at 298.15 K (Hartree): -422.96864
Free energy at 298.15 K (Hartree): -423.008583
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1830.9237973851
Atomization energy at 298.15 K (kcal/mol): -1843.121944836
Atomization enthalpy at 298.15 K (kcal/mol): -1853.790225345
Atomization free energy at 298.15 K (kcal/mol): -1701.19572427