Molecule SMILES: CC(C#N)C(N)C(N)=O
Rotational constants A, B, C (GHz): 2.80269, 1.01849, 1.00611
Dipole moment mu (Debye): 3.8137
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1273.7019
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -435.311521
Internal energy at 298.15 K (Hartree): -435.301371
Enthalpy at 298.15 K (Hartree): -435.300426
Free energy at 298.15 K (Hartree): -435.346942
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1731.3236863781
Atomization energy at 298.15 K (kcal/mol): -1740.9515569651
Atomization enthalpy at 298.15 K (kcal/mol): -1751.026841469
Atomization free energy at 298.15 K (kcal/mol): -1610.056944619