Molecule SMILES: CCC(=O)NC=N
Rotational constants A, B, C (GHz): 8.9112, 1.27351, 1.12974
Dipole moment mu (Debye): 1.6873
Isotropic polarizability alpha (Bohr^3): 62.0
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1021.885
Zero-point vibrational energy (Hartree): 0.124828
Internal energy at 0 K (Hartree): -341.882531
Internal energy at 298.15 K (Hartree): -341.874536
Enthalpy at 298.15 K (Hartree): -341.873592
Free energy at 298.15 K (Hartree): -341.915713
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1418.771493622
Atomization energy at 298.15 K (kcal/mol): -1427.085360363
Atomization enthalpy at 298.15 K (kcal/mol): -1435.383539379
Atomization free energy at 298.15 K (kcal/mol): -1321.347583827