Molecule SMILES: O=CC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.9375, 1.30711, 1.17764
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1049.6588
Zero-point vibrational energy (Hartree): 0.136912
Internal energy at 0 K (Hartree): -421.796619
Internal energy at 298.15 K (Hartree): -421.789571
Enthalpy at 298.15 K (Hartree): -421.788627
Free energy at 298.15 K (Hartree): -421.828573
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1718.0399483571
Atomization energy at 298.15 K (kcal/mol): -1728.7270541361
Atomization enthalpy at 298.15 K (kcal/mol): -1738.209970144
Atomization free energy at 298.15 K (kcal/mol): -1601.9514108661