Molecule SMILES: O=C1CCCC2CC2O1
Rotational constants A, B, C (GHz): 2.48517, 1.70418, 1.15823
Dipole moment mu (Debye): 3.1466
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1080.6473
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -423.047854
Internal energy at 298.15 K (Hartree): -423.040053
Enthalpy at 298.15 K (Hartree): -423.039109
Free energy at 298.15 K (Hartree): -423.080356
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1875.349552058
Atomization energy at 298.15 K (kcal/mol): -1887.3412490481
Atomization enthalpy at 298.15 K (kcal/mol): -1898.010157066
Atomization free energy at 298.15 K (kcal/mol): -1746.233927727