Molecule SMILES: CC12CN3C1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.22571, 1.59092, 1.24487
Dipole moment mu (Debye): 0.8553
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1030.7936
Zero-point vibrational energy (Hartree): 0.147005
Internal energy at 0 K (Hartree): -401.822374
Internal energy at 298.15 K (Hartree): -401.814897
Enthalpy at 298.15 K (Hartree): -401.813953
Free energy at 298.15 K (Hartree): -401.854007
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1721.9305041571
Atomization energy at 298.15 K (kcal/mol): -1733.236961319
Atomization enthalpy at 298.15 K (kcal/mol): -1743.312873332
Atomization free energy at 298.15 K (kcal/mol): -1598.9029721441