Molecule SMILES: CC(C)C(=O)NC(=N)C
Rotational constants A, B, C (GHz): 3.24598, 0.87064, 0.80978
Dipole moment mu (Debye): 0.8155
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1548.2756
Zero-point vibrational energy (Hartree): 0.181147
Internal energy at 0 K (Hartree): -420.46564
Internal energy at 298.15 K (Hartree): -420.454969
Enthalpy at 298.15 K (Hartree): -420.454025
Free energy at 298.15 K (Hartree): -420.503155
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -1976.296297379
Atomization energy at 298.15 K (kcal/mol): -1988.2635215181
Atomization enthalpy at 298.15 K (kcal/mol): -2000.1184215461
Atomization free energy at 298.15 K (kcal/mol): -1836.595223727