Molecule SMILES: O=C1C2CC2C2COC12
Rotational constants A, B, C (GHz): 2.5745, 1.9381, 1.37751
Dipole moment mu (Debye): 4.1302
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 946.4289
Zero-point vibrational energy (Hartree): 0.138041
Internal energy at 0 K (Hartree): -421.813409
Internal energy at 298.15 K (Hartree): -421.806558
Enthalpy at 298.15 K (Hartree): -421.805614
Free energy at 298.15 K (Hartree): -421.844684
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1728.575824467
Atomization energy at 298.15 K (kcal/mol): -1739.386549519
Atomization enthalpy at 298.15 K (kcal/mol): -1748.869465527
Atomization free energy at 298.15 K (kcal/mol): -1612.061208365