Molecule SMILES: O=CC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.62379, 1.36137, 1.20517
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 963.2626
Zero-point vibrational energy (Hartree): 0.106954
Internal energy at 0 K (Hartree): -419.728054
Internal energy at 298.15 K (Hartree): -419.720764
Enthalpy at 298.15 K (Hartree): -419.71982
Free energy at 298.15 K (Hartree): -419.760779
Heat capacity at 298.15 K (cal/mol K): 25.333
Atomization energy at 0 K (kcal/mol): -1442.5296118711
Atomization energy at 298.15 K (kcal/mol): -1450.397947222
Atomization enthalpy at 298.15 K (kcal/mol): -1458.102502724
Atomization free energy at 298.15 K (kcal/mol): -1349.166940324