Molecule SMILES: CCCC(O)CC=O
Rotational constants A, B, C (GHz): 5.73168, 0.75952, 0.70643
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1608.3899
Zero-point vibrational energy (Hartree): 0.173894
Internal energy at 0 K (Hartree): -386.154951
Internal energy at 298.15 K (Hartree): -386.144903
Enthalpy at 298.15 K (Hartree): -386.143959
Free energy at 298.15 K (Hartree): -386.190776
Heat capacity at 298.15 K (cal/mol K): 34.838
Atomization energy at 0 K (kcal/mol): -1846.059314465
Atomization energy at 298.15 K (kcal/mol): -1857.528923967
Atomization enthalpy at 298.15 K (kcal/mol): -1868.791455499
Atomization free energy at 298.15 K (kcal/mol): -1714.7850591741