Molecule SMILES: OCC1CC2=CN=NN12
Rotational constants A, B, C (GHz): 3.27936, 1.42431, 1.06529
Dipole moment mu (Debye): 4.7531
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1087.0818
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -434.021198
Internal energy at 298.15 K (Hartree): -434.013687
Enthalpy at 298.15 K (Hartree): -434.012743
Free energy at 298.15 K (Hartree): -434.053881
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1549.4860108851
Atomization energy at 298.15 K (kcal/mol): -1558.992772235
Atomization enthalpy at 298.15 K (kcal/mol): -1567.882692238
Atomization free energy at 298.15 K (kcal/mol): -1439.872111256