Molecule SMILES: CN(CC=O)CC#N
Rotational constants A, B, C (GHz): 6.55607, 0.88539, 0.84234
Dipole moment mu (Debye): 2.142
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1302.3826
Zero-point vibrational energy (Hartree): 0.128057
Internal energy at 0 K (Hartree): -379.918912
Internal energy at 298.15 K (Hartree): -379.909973
Enthalpy at 298.15 K (Hartree): -379.909029
Free energy at 298.15 K (Hartree): -379.953253
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1537.752847603
Atomization energy at 298.15 K (kcal/mol): -1546.363526101
Atomization enthalpy at 298.15 K (kcal/mol): -1555.254073613
Atomization free energy at 298.15 K (kcal/mol): -1431.929102334