Molecule SMILES: c1nncn1CC=O
Rotational constants A, B, C (GHz): 6.91835, 1.15677, 1.0789
Dipole moment mu (Debye): 3.6448
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1029.3682
Zero-point vibrational energy (Hartree): 0.095719
Internal energy at 0 K (Hartree): -394.791219
Internal energy at 298.15 K (Hartree): -394.784073
Enthalpy at 298.15 K (Hartree): -394.783129
Free energy at 298.15 K (Hartree): -394.824904
Heat capacity at 298.15 K (cal/mol K): 24.002
Atomization energy at 0 K (kcal/mol): -1309.362789436
Atomization energy at 298.15 K (kcal/mol): -1316.43230583
Atomization enthalpy at 298.15 K (kcal/mol): -1323.543865327
Atomization free energy at 298.15 K (kcal/mol): -1222.875734002