Molecule SMILES: CCC1N=COCC1O
Rotational constants A, B, C (GHz): 2.80703, 1.27662, 1.0278
Dipole moment mu (Debye): 1.3221
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1228.4373
Zero-point vibrational energy (Hartree): 0.171413
Internal energy at 0 K (Hartree): -440.299448
Internal energy at 298.15 K (Hartree): -440.290293
Enthalpy at 298.15 K (Hartree): -440.289349
Free energy at 298.15 K (Hartree): -440.333625
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1884.280260146
Atomization energy at 298.15 K (kcal/mol): -1896.3102351851
Atomization enthalpy at 298.15 K (kcal/mol): -1907.572139208
Atomization free energy at 298.15 K (kcal/mol): -1749.222125585