Molecule SMILES: CC12CN3C(C1)C(=O)C23
Rotational constants A, B, C (GHz): 3.00599, 1.6082, 1.42739
Dipole moment mu (Debye): 3.6098
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 978.4297
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -401.911412
Internal energy at 298.15 K (Hartree): -401.904276
Enthalpy at 298.15 K (Hartree): -401.903332
Free energy at 298.15 K (Hartree): -401.942662
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1777.802650499
Atomization energy at 298.15 K (kcal/mol): -1789.32308823
Atomization enthalpy at 298.15 K (kcal/mol): -1799.399000243
Atomization free energy at 298.15 K (kcal/mol): -1654.534782539