Molecule SMILES: CC12CN3C1C2(C)C3=O
Rotational constants A, B, C (GHz): 2.6032, 1.79966, 1.28079
Dipole moment mu (Debye): 4.5873
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1020.8436
Zero-point vibrational energy (Hartree): 0.146622
Internal energy at 0 K (Hartree): -401.911826
Internal energy at 298.15 K (Hartree): -401.90346
Enthalpy at 298.15 K (Hartree): -401.902516
Free energy at 298.15 K (Hartree): -401.94449
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1778.0624392251
Atomization energy at 298.15 K (kcal/mol): -1788.8110408861
Atomization enthalpy at 298.15 K (kcal/mol): -1798.886952899
Atomization free energy at 298.15 K (kcal/mol): -1655.681868991