Molecule SMILES: OCC(O)C1=CN=NN1
Rotational constants A, B, C (GHz): 2.77149, 1.33015, 0.93246
Dipole moment mu (Debye): 4.9472
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1186.3274
Zero-point vibrational energy (Hartree): 0.125606
Internal energy at 0 K (Hartree): -471.18978
Internal energy at 298.15 K (Hartree): -471.181502
Enthalpy at 298.15 K (Hartree): -471.180558
Free energy at 298.15 K (Hartree): -471.222968
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1518.5968803601
Atomization energy at 298.15 K (kcal/mol): -1527.621714798
Atomization enthalpy at 298.15 K (kcal/mol): -1536.511634801
Atomization free energy at 298.15 K (kcal/mol): -1409.043849104