Molecule SMILES: OCC1=NC=NC(=N)N1
Rotational constants A, B, C (GHz): 4.01191, 1.1667, 0.90897
Dipole moment mu (Debye): 1.0248
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1202.1137
Zero-point vibrational energy (Hartree): 0.115048
Internal energy at 0 K (Hartree): -450.167799
Internal energy at 298.15 K (Hartree): -450.159993
Enthalpy at 298.15 K (Hartree): -450.159049
Free energy at 298.15 K (Hartree): -450.200923
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1492.87528645
Atomization energy at 298.15 K (kcal/mol): -1501.307752392
Atomization enthalpy at 298.15 K (kcal/mol): -1509.60467639
Atomization free energy at 298.15 K (kcal/mol): -1389.915492257