Molecule SMILES: O=CCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.42118, 0.75105, 0.65811
Dipole moment mu (Debye): 2.9366
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1643.9685
Zero-point vibrational energy (Hartree): 0.132387
Internal energy at 0 K (Hartree): -458.961225
Internal energy at 298.15 K (Hartree): -458.951743
Enthalpy at 298.15 K (Hartree): -458.950799
Free energy at 298.15 K (Hartree): -458.997611
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1684.6558420481
Atomization energy at 298.15 K (kcal/mol): -1693.8149634121
Atomization enthalpy at 298.15 K (kcal/mol): -1703.2978794201
Atomization free energy at 298.15 K (kcal/mol): -1571.0924007731