Molecule SMILES: CCC12OC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.05764, 1.27384, 1.02773
Dipole moment mu (Debye): 2.4201
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1182.9599
Zero-point vibrational energy (Hartree): 0.132907
Internal energy at 0 K (Hartree): -458.932576
Internal energy at 298.15 K (Hartree): -458.923316
Enthalpy at 298.15 K (Hartree): -458.922372
Free energy at 298.15 K (Hartree): -458.967097
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1666.6783367071
Atomization energy at 298.15 K (kcal/mol): -1675.9767650691
Atomization enthalpy at 298.15 K (kcal/mol): -1685.459681077
Atomization free energy at 298.15 K (kcal/mol): -1551.9445911471