Molecule SMILES: CCC1(O)C2CCC1O2
Rotational constants A, B, C (GHz): 2.64506, 1.512, 1.26424
Dipole moment mu (Debye): 1.5607
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1100.9515
Zero-point vibrational energy (Hartree): 0.183331
Internal energy at 0 K (Hartree): -424.209854
Internal energy at 298.15 K (Hartree): -424.201533
Enthalpy at 298.15 K (Hartree): -424.200589
Free energy at 298.15 K (Hartree): -424.242467
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1976.6633901441
Atomization energy at 298.15 K (kcal/mol): -1990.105887942
Atomization enthalpy at 298.15 K (kcal/mol): -2001.96078797
Atomization free energy at 298.15 K (kcal/mol): -1834.24645754