Molecule SMILES: CC1=NOC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.24452, 1.40002, 0.98399
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1141.1808
Zero-point vibrational energy (Hartree): 0.112648
Internal energy at 0 K (Hartree): -453.950298
Internal energy at 298.15 K (Hartree): -453.942512
Enthalpy at 298.15 K (Hartree): -453.941568
Free energy at 298.15 K (Hartree): -453.982543
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1517.26656128
Atomization energy at 298.15 K (kcal/mol): -1525.712204911
Atomization enthalpy at 298.15 K (kcal/mol): -1534.009128909
Atomization free energy at 298.15 K (kcal/mol): -1414.115376842