Molecule SMILES: CC(O)C1=C(N)NN=C1
Rotational constants A, B, C (GHz): 2.55979, 1.38691, 0.96554
Dipole moment mu (Debye): 3.6081
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1209.0988
Zero-point vibrational energy (Hartree): 0.148481
Internal energy at 0 K (Hartree): -435.278467
Internal energy at 298.15 K (Hartree): -435.269102
Enthalpy at 298.15 K (Hartree): -435.268158
Free energy at 298.15 K (Hartree): -435.313052
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1710.582003892
Atomization energy at 298.15 K (kcal/mol): -1720.702469044
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7783810571
Atomization free energy at 298.15 K (kcal/mol): -1588.7906646091