Molecule SMILES: C1CC(C1)(C#N)NC=O
Rotational constants A, B, C (GHz): 2.27052, 1.45508, 1.16562
Dipole moment mu (Debye): 5.3366
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1117.2115
Zero-point vibrational energy (Hartree): 0.135939
Internal energy at 0 K (Hartree): -418.031369
Internal energy at 298.15 K (Hartree): -418.022566
Enthalpy at 298.15 K (Hartree): -418.021622
Free energy at 298.15 K (Hartree): -418.06543
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1704.472576268
Atomization energy at 298.15 K (kcal/mol): -1714.057776243
Atomization enthalpy at 298.15 K (kcal/mol): -1723.540692251
Atomization free energy at 298.15 K (kcal/mol): -1589.346010074