Molecule SMILES: O=CCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.63596, 1.0022, 0.78475
Dipole moment mu (Debye): 2.9606
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1409.8975
Zero-point vibrational energy (Hartree): 0.132074
Internal energy at 0 K (Hartree): -458.945675
Internal energy at 298.15 K (Hartree): -458.936045
Enthalpy at 298.15 K (Hartree): -458.9351
Free energy at 298.15 K (Hartree): -458.982343
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1674.8980770981
Atomization energy at 298.15 K (kcal/mol): -1683.9643271301
Atomization enthalpy at 298.15 K (kcal/mol): -1693.446615629
Atomization free energy at 298.15 K (kcal/mol): -1561.5115933611