Molecule SMILES: C1C(CO1)OCCC=O
Rotational constants A, B, C (GHz): 7.0394, 0.54991, 0.5306
Dipole moment mu (Debye): 1.1413
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1999.6588
Zero-point vibrational energy (Hartree): 0.156628
Internal energy at 0 K (Hartree): -460.131243
Internal energy at 298.15 K (Hartree): -460.121494
Enthalpy at 298.15 K (Hartree): -460.12055
Free energy at 298.15 K (Hartree): -460.168359
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1791.0010472961
Atomization energy at 298.15 K (kcal/mol): -1801.769729245
Atomization enthalpy at 298.15 K (kcal/mol): -1812.438637263
Atomization free energy at 298.15 K (kcal/mol): -1664.5247258191