Molecule SMILES: OCC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 3.09136, 1.2578, 0.90259
Dipole moment mu (Debye): 3.6608
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1211.5318
Zero-point vibrational energy (Hartree): 0.113956
Internal energy at 0 K (Hartree): -453.966328
Internal energy at 298.15 K (Hartree): -453.958495
Enthalpy at 298.15 K (Hartree): -453.957551
Free energy at 298.15 K (Hartree): -453.99916
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1527.32553055
Atomization energy at 298.15 K (kcal/mol): -1535.7416812581
Atomization enthalpy at 298.15 K (kcal/mol): -1544.0386052561
Atomization free energy at 298.15 K (kcal/mol): -1424.542693895