Molecule SMILES: CC1N=COCC11CN1
Rotational constants A, B, C (GHz): 2.30285, 1.76899, 1.30572
Dipole moment mu (Debye): 2.1678
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1040.4362
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -419.193631
Internal energy at 298.15 K (Hartree): -419.185544
Enthalpy at 298.15 K (Hartree): -419.1846
Free energy at 298.15 K (Hartree): -419.226144
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1805.950821712
Atomization energy at 298.15 K (kcal/mol): -1817.762423619
Atomization enthalpy at 298.15 K (kcal/mol): -1828.431331637
Atomization free energy at 298.15 K (kcal/mol): -1676.481909814