Molecule SMILES: OC12C3C1C1CC3C21O
Rotational constants A, B, C (GHz): 2.70735, 1.93643, 1.49052
Dipole moment mu (Debye): 0.312
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 912.7138
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -421.742905
Internal energy at 298.15 K (Hartree): -421.735753
Enthalpy at 298.15 K (Hartree): -421.734809
Free energy at 298.15 K (Hartree): -421.773896
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1684.3339299311
Atomization energy at 298.15 K (kcal/mol): -1694.9557747741
Atomization enthalpy at 298.15 K (kcal/mol): -1704.438690782
Atomization free energy at 298.15 K (kcal/mol): -1567.641101273