Molecule SMILES: CC1(O)CCC(CO)=C1
Rotational constants A, B, C (GHz): 2.87022, 1.03882, 0.91106
Dipole moment mu (Debye): 2.0707
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1382.2138
Zero-point vibrational energy (Hartree): 0.18075
Internal energy at 0 K (Hartree): -424.23783
Internal energy at 298.15 K (Hartree): -424.227847
Enthalpy at 298.15 K (Hartree): -424.226903
Free energy at 298.15 K (Hartree): -424.27261
Heat capacity at 298.15 K (cal/mol K): 37.192
Atomization energy at 0 K (kcal/mol): -1994.218581928
Atomization energy at 298.15 K (kcal/mol): -2006.618159768
Atomization enthalpy at 298.15 K (kcal/mol): -2018.473059796
Atomization free energy at 298.15 K (kcal/mol): -1853.1614613271