Molecule SMILES: O=C1COCC1C1CC1
Rotational constants A, B, C (GHz): 2.98417, 1.23758, 0.92313
Dipole moment mu (Debye): 1.7843
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1263.9178
Zero-point vibrational energy (Hartree): 0.159424
Internal energy at 0 K (Hartree): -423.029925
Internal energy at 298.15 K (Hartree): -423.021554
Enthalpy at 298.15 K (Hartree): -423.02061
Free energy at 298.15 K (Hartree): -423.06367
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1864.098943197
Atomization energy at 298.15 K (kcal/mol): -1875.732960057
Atomization enthalpy at 298.15 K (kcal/mol): -1886.401868075
Atomization free energy at 298.15 K (kcal/mol): -1735.763312553