Molecule SMILES: CCC1OC2(CO)CC12
Rotational constants A, B, C (GHz): 4.57734, 0.88665, 0.81862
Dipole moment mu (Debye): 1.191
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1474.5353
Zero-point vibrational energy (Hartree): 0.181152
Internal energy at 0 K (Hartree): -424.184192
Internal energy at 298.15 K (Hartree): -424.174662
Enthalpy at 298.15 K (Hartree): -424.173718
Free energy at 298.15 K (Hartree): -424.218826
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -1960.5602541861
Atomization energy at 298.15 K (kcal/mol): -1973.244093603
Atomization enthalpy at 298.15 K (kcal/mol): -1985.098993631
Atomization free energy at 298.15 K (kcal/mol): -1819.411517271