Molecule SMILES: CCC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.74206, 1.63692, 1.25813
Dipole moment mu (Debye): 2.3388
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1040.7389
Zero-point vibrational energy (Hartree): 0.14751
Internal energy at 0 K (Hartree): -401.902657
Internal energy at 298.15 K (Hartree): -401.894715
Enthalpy at 298.15 K (Hartree): -401.893771
Free energy at 298.15 K (Hartree): -401.935214
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1772.308809204
Atomization energy at 298.15 K (kcal/mol): -1783.3234746811
Atomization enthalpy at 298.15 K (kcal/mol): -1793.399386694
Atomization free energy at 298.15 K (kcal/mol): -1649.861095507