Molecule SMILES: OC12CN3CC(C=C1)C23
Rotational constants A, B, C (GHz): 2.82941, 1.98941, 1.48478
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 913.4579
Zero-point vibrational energy (Hartree): 0.149826
Internal energy at 0 K (Hartree): -401.905104
Internal energy at 298.15 K (Hartree): -401.898322
Enthalpy at 298.15 K (Hartree): -401.897378
Free energy at 298.15 K (Hartree): -401.935746
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1773.844323727
Atomization energy at 298.15 K (kcal/mol): -1785.586899644
Atomization enthalpy at 298.15 K (kcal/mol): -1795.662811657
Atomization free energy at 298.15 K (kcal/mol): -1650.194930295