Molecule SMILES: C(CO)NCC(=O)C#N
Rotational constants A, B, C (GHz): 2.99977, 0.82232, 0.71472
Dipole moment mu (Debye): 4.213
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1553.8526
Zero-point vibrational energy (Hartree): 0.134079
Internal energy at 0 K (Hartree): -455.139976
Internal energy at 298.15 K (Hartree): -455.129907
Enthalpy at 298.15 K (Hartree): -455.128962
Free energy at 298.15 K (Hartree): -455.176863
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1635.948593468
Atomization energy at 298.15 K (kcal/mol): -1644.73873954
Atomization enthalpy at 298.15 K (kcal/mol): -1654.221028039
Atomization free energy at 298.15 K (kcal/mol): -1522.3393440361