Molecule SMILES: CC(O)C1=NC=NC=C1
Rotational constants A, B, C (GHz): 3.6321, 1.2113, 0.98385
Dipole moment mu (Debye): 2.2722
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1191.187
Zero-point vibrational energy (Hartree): 0.137654
Internal energy at 0 K (Hartree): -418.065089
Internal energy at 298.15 K (Hartree): -418.057094
Enthalpy at 298.15 K (Hartree): -418.05615
Free energy at 298.15 K (Hartree): -418.098256
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1725.632179748
Atomization energy at 298.15 K (kcal/mol): -1735.724406995
Atomization enthalpy at 298.15 K (kcal/mol): -1745.207323003
Atomization free energy at 298.15 K (kcal/mol): -1609.944620508