Molecule SMILES: CC(O)CNCC#N
Rotational constants A, B, C (GHz): 5.71911, 0.82843, 0.786
Dipole moment mu (Debye): 5.4128
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1441.6413
Zero-point vibrational energy (Hartree): 0.152724
Internal energy at 0 K (Hartree): -381.119559
Internal energy at 298.15 K (Hartree): -381.110126
Enthalpy at 298.15 K (Hartree): -381.109182
Free energy at 298.15 K (Hartree): -381.154554
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1663.318026012
Atomization energy at 298.15 K (kcal/mol): -1673.395820552
Atomization enthalpy at 298.15 K (kcal/mol): -1683.472360074
Atomization free energy at 298.15 K (kcal/mol): -1544.533709857