Molecule SMILES: CC(CO)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.86174, 1.00149, 0.84477
Dipole moment mu (Debye): 2.1744
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1341.2204
Zero-point vibrational energy (Hartree): 0.149483
Internal energy at 0 K (Hartree): -435.292089
Internal energy at 298.15 K (Hartree): -435.283314
Enthalpy at 298.15 K (Hartree): -435.28237
Free energy at 298.15 K (Hartree): -435.326471
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1719.12993149
Atomization energy at 298.15 K (kcal/mol): -1729.620626952
Atomization enthalpy at 298.15 K (kcal/mol): -1739.696538965
Atomization free energy at 298.15 K (kcal/mol): -1597.21120788