Molecule SMILES: CC1(C)CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.51995, 1.42266, 1.13809
Dipole moment mu (Debye): 0.9405
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1142.2877
Zero-point vibrational energy (Hartree): 0.159717
Internal energy at 0 K (Hartree): -419.280885
Internal energy at 298.15 K (Hartree): -419.271993
Enthalpy at 298.15 K (Hartree): -419.271049
Free energy at 298.15 K (Hartree): -419.314996
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1860.7034919981
Atomization energy at 298.15 K (kcal/mol): -1872.0099491601
Atomization enthalpy at 298.15 K (kcal/mol): -1882.6788571781
Atomization free energy at 298.15 K (kcal/mol): -1732.2373394821