Molecule SMILES: OC1CN2N=C(O)C=C12
Rotational constants A, B, C (GHz): 4.96385, 1.10096, 0.94202
Dipole moment mu (Debye): 1.2111
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1178.7388
Zero-point vibrational energy (Hartree): 0.114276
Internal energy at 0 K (Hartree): -453.921599
Internal energy at 298.15 K (Hartree): -453.914109
Enthalpy at 298.15 K (Hartree): -453.913165
Free energy at 298.15 K (Hartree): -453.95371
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1499.257680489
Atomization energy at 298.15 K (kcal/mol): -1507.889066784
Atomization enthalpy at 298.15 K (kcal/mol): -1516.185990782
Atomization free energy at 298.15 K (kcal/mol): -1396.0224098451