Molecule SMILES: CC1CN2N=C(O)C=C12
Rotational constants A, B, C (GHz): 4.42791, 1.14523, 0.97303
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1206.8969
Zero-point vibrational energy (Hartree): 0.1376
Internal energy at 0 K (Hartree): -417.998406
Internal energy at 298.15 K (Hartree): -417.990493
Enthalpy at 298.15 K (Hartree): -417.989549
Free energy at 298.15 K (Hartree): -418.031252
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1683.787997101
Atomization energy at 298.15 K (kcal/mol): -1693.9316800861
Atomization enthalpy at 298.15 K (kcal/mol): -1703.414596094
Atomization free energy at 298.15 K (kcal/mol): -1567.8990074721