Molecule SMILES: OCC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 2.96811, 1.3881, 0.95133
Dipole moment mu (Debye): 3.7282
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1156.7092
Zero-point vibrational energy (Hartree): 0.115214
Internal energy at 0 K (Hartree): -450.169425
Internal energy at 298.15 K (Hartree): -450.161748
Enthalpy at 298.15 K (Hartree): -450.160804
Free energy at 298.15 K (Hartree): -450.201978
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1493.895616084
Atomization energy at 298.15 K (kcal/mol): -1502.409030687
Atomization enthalpy at 298.15 K (kcal/mol): -1510.705954685
Atomization free energy at 298.15 K (kcal/mol): -1390.577514252