Molecule SMILES: CC1(CO)N=CNC1=N
Rotational constants A, B, C (GHz): 2.44447, 1.51544, 1.23964
Dipole moment mu (Debye): 4.8813
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1073.081
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -435.29062
Internal energy at 298.15 K (Hartree): -435.281775
Enthalpy at 298.15 K (Hartree): -435.28083
Free energy at 298.15 K (Hartree): -435.323909
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1718.208120769
Atomization energy at 298.15 K (kcal/mol): -1728.654890601
Atomization enthalpy at 298.15 K (kcal/mol): -1738.730175105
Atomization free energy at 298.15 K (kcal/mol): -1595.6035298221