Molecule SMILES: NC(CO)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.28459, 1.36811, 1.05908
Dipole moment mu (Debye): 3.8851
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1162.4438
Zero-point vibrational energy (Hartree): 0.13523
Internal energy at 0 K (Hartree): -455.114239
Internal energy at 298.15 K (Hartree): -455.105039
Enthalpy at 298.15 K (Hartree): -455.104095
Free energy at 298.15 K (Hartree): -455.148225
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1619.798394335
Atomization energy at 298.15 K (kcal/mol): -1629.133845728
Atomization enthalpy at 298.15 K (kcal/mol): -1638.616761736
Atomization free energy at 298.15 K (kcal/mol): -1504.368741294