Molecule SMILES: OC12CN3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.06112, 2.02828, 1.60408
Dipole moment mu (Debye): 0.2129
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 871.5454
Zero-point vibrational energy (Hartree): 0.150204
Internal energy at 0 K (Hartree): -401.885932
Internal energy at 298.15 K (Hartree): -401.879544
Enthalpy at 298.15 K (Hartree): -401.8786
Free energy at 298.15 K (Hartree): -401.916131
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1761.813721179
Atomization energy at 298.15 K (kcal/mol): -1773.803535642
Atomization enthalpy at 298.15 K (kcal/mol): -1783.879447655
Atomization free energy at 298.15 K (kcal/mol): -1637.88634126