Molecule SMILES: O=C1CCC2COC2C1
Rotational constants A, B, C (GHz): 3.35488, 1.30994, 1.02291
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1156.1589
Zero-point vibrational energy (Hartree): 0.160888
Internal energy at 0 K (Hartree): -423.041568
Internal energy at 298.15 K (Hartree): -423.033818
Enthalpy at 298.15 K (Hartree): -423.032874
Free energy at 298.15 K (Hartree): -423.074647
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1871.4050304841
Atomization energy at 298.15 K (kcal/mol): -1883.428730433
Atomization enthalpy at 298.15 K (kcal/mol): -1894.097638451
Atomization free energy at 298.15 K (kcal/mol): -1742.6514788461