Molecule SMILES: CC(O)C1=NNC(C)=C1
Rotational constants A, B, C (GHz): 4.06503, 0.98954, 0.83562
Dipole moment mu (Debye): 4.4414
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1403.3893
Zero-point vibrational energy (Hartree): 0.159136
Internal energy at 0 K (Hartree): -419.24086
Internal energy at 298.15 K (Hartree): -419.231221
Enthalpy at 298.15 K (Hartree): -419.230277
Free energy at 298.15 K (Hartree): -419.276307
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -1835.587444273
Atomization energy at 298.15 K (kcal/mol): -1846.425152212
Atomization enthalpy at 298.15 K (kcal/mol): -1857.09406023
Atomization free energy at 298.15 K (kcal/mol): -1707.959643781