Molecule SMILES: NC1=C(O)C=COC1=N
Rotational constants A, B, C (GHz): 2.38607, 1.87809, 1.05211
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1057.8431
Zero-point vibrational energy (Hartree): 0.113606
Internal energy at 0 K (Hartree): -453.978712
Internal energy at 298.15 K (Hartree): -453.970713
Enthalpy at 298.15 K (Hartree): -453.969769
Free energy at 298.15 K (Hartree): -454.010798
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1535.096602006
Atomization energy at 298.15 K (kcal/mol): -1543.40858622
Atomization enthalpy at 298.15 K (kcal/mol): -1551.705510218
Atomization free energy at 298.15 K (kcal/mol): -1431.845643637