Molecule SMILES: CCC1=NN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.41901, 1.13571, 0.90777
Dipole moment mu (Debye): 2.2115
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1318.9938
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -435.291217
Internal energy at 298.15 K (Hartree): -435.281815
Enthalpy at 298.15 K (Hartree): -435.28087
Free energy at 298.15 K (Hartree): -435.326544
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1718.582743642
Atomization energy at 298.15 K (kcal/mol): -1728.679990961
Atomization enthalpy at 298.15 K (kcal/mol): -1738.755275465
Atomization free energy at 298.15 K (kcal/mol): -1597.257016037