Molecule SMILES: C1C2(CO1)C(=O)NC=N2
Rotational constants A, B, C (GHz): 2.95193, 1.63283, 1.23948
Dipole moment mu (Debye): 4.0841
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 979.71
Zero-point vibrational energy (Hartree): 0.114231
Internal energy at 0 K (Hartree): -453.964235
Internal energy at 298.15 K (Hartree): -453.956856
Enthalpy at 298.15 K (Hartree): -453.955912
Free energy at 298.15 K (Hartree): -453.996601
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -1526.012154213
Atomization energy at 298.15 K (kcal/mol): -1534.713194007
Atomization enthalpy at 298.15 K (kcal/mol): -1543.010118005
Atomization free energy at 298.15 K (kcal/mol): -1422.936898364