Molecule SMILES: CC(NCC#N)C=O
Rotational constants A, B, C (GHz): 5.65214, 0.86679, 0.78632
Dipole moment mu (Debye): 2.9593
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1370.0051
Zero-point vibrational energy (Hartree): 0.128441
Internal energy at 0 K (Hartree): -379.927626
Internal energy at 298.15 K (Hartree): -379.918501
Enthalpy at 298.15 K (Hartree): -379.917556
Free energy at 298.15 K (Hartree): -379.96254
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1543.220961029
Atomization energy at 298.15 K (kcal/mol): -1551.714922853
Atomization enthalpy at 298.15 K (kcal/mol): -1560.604842856
Atomization free energy at 298.15 K (kcal/mol): -1437.756778417