Molecule SMILES: O=CCC1CCOCO1
Rotational constants A, B, C (GHz): 4.24331, 0.86891, 0.761
Dipole moment mu (Debye): 2.5545
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1460.8338
Zero-point vibrational energy (Hartree): 0.159299
Internal energy at 0 K (Hartree): -460.174319
Internal energy at 298.15 K (Hartree): -460.165709
Enthalpy at 298.15 K (Hartree): -460.164764
Free energy at 298.15 K (Hartree): -460.208664
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1818.0316249801
Atomization energy at 298.15 K (kcal/mol): -1829.51503968
Atomization enthalpy at 298.15 K (kcal/mol): -1840.183320189
Atomization free energy at 298.15 K (kcal/mol): -1689.8164760641