Molecule SMILES: CC1(CC(=O)NC=N1)C
Rotational constants A, B, C (GHz): 2.71682, 1.41994, 1.17652
Dipole moment mu (Debye): 1.3762
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1116.7583
Zero-point vibrational energy (Hartree): 0.159863
Internal energy at 0 K (Hartree): -419.271695
Internal energy at 298.15 K (Hartree): -419.263076
Enthalpy at 298.15 K (Hartree): -419.262131
Free energy at 298.15 K (Hartree): -419.304558
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1854.9366842881
Atomization energy at 298.15 K (kcal/mol): -1866.4144514071
Atomization enthalpy at 298.15 K (kcal/mol): -1877.0827319161
Atomization free energy at 298.15 K (kcal/mol): -1725.6874005401