Molecule SMILES: OC1CCC2CCC1O2
Rotational constants A, B, C (GHz): 2.58261, 1.70178, 1.47887
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1001.1439
Zero-point vibrational energy (Hartree): 0.186738
Internal energy at 0 K (Hartree): -424.253864
Internal energy at 298.15 K (Hartree): -424.246489
Enthalpy at 298.15 K (Hartree): -424.245545
Free energy at 298.15 K (Hartree): -424.285264
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -2004.2800612341
Atomization energy at 298.15 K (kcal/mol): -2018.316182546
Atomization enthalpy at 298.15 K (kcal/mol): -2030.171082574
Atomization free energy at 298.15 K (kcal/mol): -1861.1019602131