Molecule SMILES: CC12C3N=CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.66949, 2.09743, 1.46693
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 889.8403
Zero-point vibrational energy (Hartree): 0.11319
Internal energy at 0 K (Hartree): -416.787261
Internal energy at 298.15 K (Hartree): -416.780191
Enthalpy at 298.15 K (Hartree): -416.779247
Free energy at 298.15 K (Hartree): -416.818683
Heat capacity at 298.15 K (cal/mol K): 27.139
Atomization energy at 0 K (kcal/mol): -1551.63522921
Atomization energy at 298.15 K (kcal/mol): -1560.530796794
Atomization enthalpy at 298.15 K (kcal/mol): -1568.827720792
Atomization free energy at 298.15 K (kcal/mol): -1448.223628537