Molecule SMILES: OC12CN3CC=C(C1)C23
Rotational constants A, B, C (GHz): 3.3911, 1.7631, 1.40765
Dipole moment mu (Debye): 2.4687
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 934.0196
Zero-point vibrational energy (Hartree): 0.148881
Internal energy at 0 K (Hartree): -401.868805
Internal energy at 298.15 K (Hartree): -401.861811
Enthalpy at 298.15 K (Hartree): -401.860867
Free energy at 298.15 K (Hartree): -401.899584
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1751.066374536
Atomization energy at 298.15 K (kcal/mol): -1762.675918545
Atomization enthalpy at 298.15 K (kcal/mol): -1772.751830558
Atomization free energy at 298.15 K (kcal/mol): -1627.502949837