Molecule SMILES: CC12CN3C1C(CO)C23
Rotational constants A, B, C (GHz): 3.08144, 1.27233, 1.06569
Dipole moment mu (Debye): 3.0246
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1193.081
Zero-point vibrational energy (Hartree): 0.170294
Internal energy at 0 K (Hartree): -403.042189
Internal energy at 298.15 K (Hartree): -403.033588
Enthalpy at 298.15 K (Hartree): -403.032644
Free energy at 298.15 K (Hartree): -403.075572
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1859.523775078
Atomization energy at 298.15 K (kcal/mol): -1871.9020176121
Atomization enthalpy at 298.15 K (kcal/mol): -1883.163921635
Atomization free energy at 298.15 K (kcal/mol): -1724.2234220431