Molecule SMILES: OC12CN3C(C=CC1)C23
Rotational constants A, B, C (GHz): 2.65502, 2.0314, 1.45102
Dipole moment mu (Debye): 2.5959
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 925.7034
Zero-point vibrational energy (Hartree): 0.149358
Internal energy at 0 K (Hartree): -401.91046
Internal energy at 298.15 K (Hartree): -401.903425
Enthalpy at 298.15 K (Hartree): -401.902481
Free energy at 298.15 K (Hartree): -401.941265
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1777.205261931
Atomization energy at 298.15 K (kcal/mol): -1788.7890780711
Atomization enthalpy at 298.15 K (kcal/mol): -1798.864990084
Atomization free energy at 298.15 K (kcal/mol): -1653.658152466