Molecule SMILES: CC(O)CCC1CCC1
Rotational constants A, B, C (GHz): 4.31538, 0.62434, 0.56923
Dipole moment mu (Debye): 1.4159
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 2030.2053
Zero-point vibrational energy (Hartree): 0.228065
Internal energy at 0 K (Hartree): -389.488423
Internal energy at 298.15 K (Hartree): -389.477865
Enthalpy at 298.15 K (Hartree): -389.476921
Free energy at 298.15 K (Hartree): -389.524827
Heat capacity at 298.15 K (cal/mol K): 39.181
Atomization energy at 0 K (kcal/mol): -2287.4585577001
Atomization energy at 298.15 K (kcal/mol): -2303.05215635
Atomization enthalpy at 298.15 K (kcal/mol): -2317.279040398
Atomization free energy at 298.15 K (kcal/mol): -2120.934611843