Molecule SMILES: CC(C#N)C1NC1C=O
Rotational constants A, B, C (GHz): 2.29063, 1.15658, 0.85341
Dipole moment mu (Debye): 5.1796
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1340.3411
Zero-point vibrational energy (Hartree): 0.134519
Internal energy at 0 K (Hartree): -418.003158
Internal energy at 298.15 K (Hartree): -417.993841
Enthalpy at 298.15 K (Hartree): -417.992897
Free energy at 298.15 K (Hartree): -418.038245
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1686.769919869
Atomization energy at 298.15 K (kcal/mol): -1696.032580218
Atomization enthalpy at 298.15 K (kcal/mol): -1705.515496226
Atomization free energy at 298.15 K (kcal/mol): -1572.287177909