Molecule SMILES: CC(CO)C1=CN=NN1
Rotational constants A, B, C (GHz): 2.70681, 1.33244, 0.93104
Dipole moment mu (Debye): 6.0957
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1230.6914
Zero-point vibrational energy (Hartree): 0.148991
Internal energy at 0 K (Hartree): -435.267719
Internal energy at 298.15 K (Hartree): -435.259076
Enthalpy at 298.15 K (Hartree): -435.258132
Free energy at 298.15 K (Hartree): -435.301346
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1703.8375371601
Atomization energy at 298.15 K (kcal/mol): -1714.41106381
Atomization enthalpy at 298.15 K (kcal/mol): -1724.486975823
Atomization free energy at 298.15 K (kcal/mol): -1581.4450442551