Molecule SMILES: CC(C)C(=O)C(=NC)N
Rotational constants A, B, C (GHz): 2.58385, 1.08472, 0.86821
Dipole moment mu (Debye): 1.9943
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1438.4999
Zero-point vibrational energy (Hartree): 0.179908
Internal energy at 0 K (Hartree): -420.443093
Internal energy at 298.15 K (Hartree): -420.432059
Enthalpy at 298.15 K (Hartree): -420.431114
Free energy at 298.15 K (Hartree): -420.479419
Heat capacity at 298.15 K (cal/mol K): 39.352
Atomization energy at 0 K (kcal/mol): -1962.147851956
Atomization energy at 298.15 K (kcal/mol): -1973.887290328
Atomization enthalpy at 298.15 K (kcal/mol): -1985.741562847
Atomization free energy at 298.15 K (kcal/mol): -1821.700670103