Molecule SMILES: CN=CNC1=NCCO1
Rotational constants A, B, C (GHz): 6.18067, 0.72701, 0.6585
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1700.9641
Zero-point vibrational energy (Hartree): 0.148554
Internal energy at 0 K (Hartree): -435.292487
Internal energy at 298.15 K (Hartree): -435.283331
Enthalpy at 298.15 K (Hartree): -435.282387
Free energy at 298.15 K (Hartree): -435.327703
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1719.379680072
Atomization energy at 298.15 K (kcal/mol): -1729.631294605
Atomization enthalpy at 298.15 K (kcal/mol): -1739.707206618
Atomization free energy at 298.15 K (kcal/mol): -1597.984298968