Molecule SMILES: COC=NCCCC=O
Rotational constants A, B, C (GHz): 6.49809, 0.42774, 0.41809
Dipole moment mu (Debye): 3.8019
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 2546.7886
Zero-point vibrational energy (Hartree): 0.167319
Internal energy at 0 K (Hartree): -440.286437
Internal energy at 298.15 K (Hartree): -440.275434
Enthalpy at 298.15 K (Hartree): -440.27449
Free energy at 298.15 K (Hartree): -440.325252
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -1876.115740547
Atomization energy at 298.15 K (kcal/mol): -1886.9860789541
Atomization enthalpy at 298.15 K (kcal/mol): -1898.247982977
Atomization free energy at 298.15 K (kcal/mol): -1743.967992728