Molecule SMILES: N=C1NC2=C(O1)C=CO2
Rotational constants A, B, C (GHz): 5.2545, 1.36514, 1.08537
Dipole moment mu (Debye): 2.3764
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1011.6141
Zero-point vibrational energy (Hartree): 0.091459
Internal energy at 0 K (Hartree): -452.75638
Internal energy at 298.15 K (Hartree): -452.749803
Enthalpy at 298.15 K (Hartree): -452.748859
Free energy at 298.15 K (Hartree): -452.787313
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1395.923890932
Atomization energy at 298.15 K (kcal/mol): -1403.351087456
Atomization enthalpy at 298.15 K (kcal/mol): -1410.462019444
Atomization free energy at 298.15 K (kcal/mol): -1305.320376458