Molecule SMILES: CC(=O)NCC(N)C#N
Rotational constants A, B, C (GHz): 4.3279, 0.79273, 0.70832
Dipole moment mu (Debye): 5.6131
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1563.1536
Zero-point vibrational energy (Hartree): 0.146784
Internal energy at 0 K (Hartree): -435.305699
Internal energy at 298.15 K (Hartree): -435.295254
Enthalpy at 298.15 K (Hartree): -435.294309
Free energy at 298.15 K (Hartree): -435.342853
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1727.67032898
Atomization energy at 298.15 K (kcal/mol): -1737.113084412
Atomization enthalpy at 298.15 K (kcal/mol): -1747.188368916
Atomization free energy at 298.15 K (kcal/mol): -1607.491060318