Molecule SMILES: CC12CN3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.95879, 1.77129, 1.40137
Dipole moment mu (Debye): 0.4188
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 964.0943
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -401.850316
Internal energy at 298.15 K (Hartree): -401.84305
Enthalpy at 298.15 K (Hartree): -401.842105
Free energy at 298.15 K (Hartree): -401.881418
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1739.4643606351
Atomization energy at 298.15 K (kcal/mol): -1750.9032221961
Atomization enthalpy at 298.15 K (kcal/mol): -1760.9785067
Atomization free energy at 298.15 K (kcal/mol): -1616.103621343