Molecule SMILES: CCN1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.75749, 1.42359, 1.02273
Dipole moment mu (Debye): 2.919
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1196.8186
Zero-point vibrational energy (Hartree): 0.160998
Internal energy at 0 K (Hartree): -419.265265
Internal energy at 298.15 K (Hartree): -419.256235
Enthalpy at 298.15 K (Hartree): -419.255291
Free energy at 298.15 K (Hartree): -419.300433
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1850.901801418
Atomization energy at 298.15 K (kcal/mol): -1862.1216623381
Atomization enthalpy at 298.15 K (kcal/mol): -1872.790570356
Atomization free energy at 298.15 K (kcal/mol): -1723.098925915