Molecule SMILES: CC(=O)NC=NC
Rotational constants A, B, C (GHz): 8.68692, 1.1934, 1.06309
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1089.4461
Zero-point vibrational energy (Hartree): 0.123635
Internal energy at 0 K (Hartree): -341.878745
Internal energy at 298.15 K (Hartree): -341.870435
Enthalpy at 298.15 K (Hartree): -341.869491
Free energy at 298.15 K (Hartree): -341.912175
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1416.395744548
Atomization energy at 298.15 K (kcal/mol): -1424.511945954
Atomization enthalpy at 298.15 K (kcal/mol): -1432.81012497
Atomization free energy at 298.15 K (kcal/mol): -1319.127456985