Molecule SMILES: CC(O)C1=CN=NC=N1
Rotational constants A, B, C (GHz): 3.68333, 1.21621, 0.98823
Dipole moment mu (Debye): 1.4761
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1168.7741
Zero-point vibrational energy (Hartree): 0.124839
Internal energy at 0 K (Hartree): -434.07604
Internal energy at 298.15 K (Hartree): -434.067999
Enthalpy at 298.15 K (Hartree): -434.067055
Free energy at 298.15 K (Hartree): -434.109357
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1583.899859463
Atomization energy at 298.15 K (kcal/mol): -1593.074041043
Atomization enthalpy at 298.15 K (kcal/mol): -1601.963961046
Atomization free energy at 298.15 K (kcal/mol): -1474.68380054