Molecule SMILES: CCC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.20242, 1.28876, 1.23361
Dipole moment mu (Debye): 2.3121
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1143.0894
Zero-point vibrational energy (Hartree): 0.184926
Internal energy at 0 K (Hartree): -424.241532
Internal energy at 298.15 K (Hartree): -424.233664
Enthalpy at 298.15 K (Hartree): -424.23272
Free energy at 298.15 K (Hartree): -424.274026
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1996.5416202461
Atomization energy at 298.15 K (kcal/mol): -2010.268379621
Atomization enthalpy at 298.15 K (kcal/mol): -2022.123279649
Atomization free energy at 298.15 K (kcal/mol): -1854.050014071