Molecule SMILES: CCNC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.05919, 1.15362, 0.92224
Dipole moment mu (Debye): 3.4578
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1370.7019
Zero-point vibrational energy (Hartree): 0.15611
Internal energy at 0 K (Hartree): -419.217062
Internal energy at 298.15 K (Hartree): -419.206389
Enthalpy at 298.15 K (Hartree): -419.205445
Free energy at 298.15 K (Hartree): -419.253652
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -1820.653985091
Atomization energy at 298.15 K (kcal/mol): -1830.8428487241
Atomization enthalpy at 298.15 K (kcal/mol): -1841.511756742
Atomization free energy at 298.15 K (kcal/mol): -1693.743427386