Molecule SMILES: NC1=NC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 4.12409, 1.22843, 1.06384
Dipole moment mu (Debye): 3.5085
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1095.8976
Zero-point vibrational energy (Hartree): 0.112772
Internal energy at 0 K (Hartree): -453.960828
Internal energy at 298.15 K (Hartree): -453.953167
Enthalpy at 298.15 K (Hartree): -453.952223
Free energy at 298.15 K (Hartree): -453.992839
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1523.87423105
Atomization energy at 298.15 K (kcal/mol): -1532.398313306
Atomization enthalpy at 298.15 K (kcal/mol): -1540.695237304
Atomization free energy at 298.15 K (kcal/mol): -1420.576209506