Molecule SMILES: O=C1CC2CC3OC1C23
Rotational constants A, B, C (GHz): 3.13325, 1.76536, 1.40446
Dipole moment mu (Debye): 3.8964
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 930.6715
Zero-point vibrational energy (Hartree): 0.137863
Internal energy at 0 K (Hartree): -421.818505
Internal energy at 298.15 K (Hartree): -421.811864
Enthalpy at 298.15 K (Hartree): -421.81092
Free energy at 298.15 K (Hartree): -421.849797
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1731.7736103311
Atomization energy at 298.15 K (kcal/mol): -1742.716112273
Atomization enthalpy at 298.15 K (kcal/mol): -1752.199028281
Atomization free energy at 298.15 K (kcal/mol): -1615.2696618821