Molecule SMILES: CC1(C)CC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.52146, 1.43191, 1.14452
Dipole moment mu (Debye): 0.4541
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1142.4341
Zero-point vibrational energy (Hartree): 0.159723
Internal energy at 0 K (Hartree): -419.280895
Internal energy at 298.15 K (Hartree): -419.271957
Enthalpy at 298.15 K (Hartree): -419.271012
Free energy at 298.15 K (Hartree): -419.314795
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1860.709767088
Atomization energy at 298.15 K (kcal/mol): -1871.987358836
Atomization enthalpy at 298.15 K (kcal/mol): -1882.655639345
Atomization free energy at 298.15 K (kcal/mol): -1732.1112101731