Molecule SMILES: CC12CN3C1C(C=O)C23
Rotational constants A, B, C (GHz): 3.04635, 1.57438, 1.21788
Dipole moment mu (Debye): 1.2577
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1037.8991
Zero-point vibrational energy (Hartree): 0.146502
Internal energy at 0 K (Hartree): -401.858024
Internal energy at 298.15 K (Hartree): -401.850069
Enthalpy at 298.15 K (Hartree): -401.849125
Free energy at 298.15 K (Hartree): -401.890575
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1744.301200007
Atomization energy at 298.15 K (kcal/mol): -1755.3077078671
Atomization enthalpy at 298.15 K (kcal/mol): -1765.38361988
Atomization free energy at 298.15 K (kcal/mol): -1621.849721256