Molecule SMILES: CC1(O)C2CCCC1O2
Rotational constants A, B, C (GHz): 2.58835, 1.56065, 1.48277
Dipole moment mu (Debye): 2.6501
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1032.7901
Zero-point vibrational energy (Hartree): 0.1833
Internal energy at 0 K (Hartree): -424.217993
Internal energy at 298.15 K (Hartree): -424.209586
Enthalpy at 298.15 K (Hartree): -424.208642
Free energy at 298.15 K (Hartree): -424.250327
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1981.770685895
Atomization energy at 298.15 K (kcal/mol): -1995.1592179191
Atomization enthalpy at 298.15 K (kcal/mol): -2007.014117947
Atomization free energy at 298.15 K (kcal/mol): -1839.1786782801