Molecule SMILES: CC(O)C1=NOC(N)=N1
Rotational constants A, B, C (GHz): 4.1304, 1.05174, 0.8922
Dipole moment mu (Debye): 4.0185
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1275.4861
Zero-point vibrational energy (Hartree): 0.123969
Internal energy at 0 K (Hartree): -471.21539
Internal energy at 298.15 K (Hartree): -471.206486
Enthalpy at 298.15 K (Hartree): -471.205541
Free energy at 298.15 K (Hartree): -471.249232
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1534.6673858501
Atomization energy at 298.15 K (kcal/mol): -1543.299399654
Atomization enthalpy at 298.15 K (kcal/mol): -1552.188692148
Atomization free energy at 298.15 K (kcal/mol): -1425.5247454801