Molecule SMILES: ON=C1C(O)CCC1=O
Rotational constants A, B, C (GHz): 2.13814, 1.6978, 0.98147
Dipole moment mu (Debye): 1.3494
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1143.8459
Zero-point vibrational energy (Hartree): 0.123343
Internal energy at 0 K (Hartree): -474.999822
Internal energy at 298.15 K (Hartree): -474.991301
Enthalpy at 298.15 K (Hartree): -474.990356
Free energy at 298.15 K (Hartree): -475.033171
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1560.271635577
Atomization energy at 298.15 K (kcal/mol): -1569.144612837
Atomization enthalpy at 298.15 K (kcal/mol): -1578.033905331
Atomization free energy at 298.15 K (kcal/mol): -1451.179823436