Molecule SMILES: CN(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.64403, 1.70949, 1.30952
Dipole moment mu (Debye): 4.7012
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 983.1499
Zero-point vibrational energy (Hartree): 0.127863
Internal energy at 0 K (Hartree): -379.918785
Internal energy at 298.15 K (Hartree): -379.909704
Enthalpy at 298.15 K (Hartree): -379.90876
Free energy at 298.15 K (Hartree): -379.95272
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1537.67315396
Atomization energy at 298.15 K (kcal/mol): -1546.19472618
Atomization enthalpy at 298.15 K (kcal/mol): -1555.085273692
Atomization free energy at 298.15 K (kcal/mol): -1431.594640037