Molecule SMILES: C1OC11CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.57447, 1.5304, 1.42274
Dipole moment mu (Debye): 2.8093
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 964.596
Zero-point vibrational energy (Hartree): 0.149832
Internal energy at 0 K (Hartree): -401.89366
Internal energy at 298.15 K (Hartree): -401.886988
Enthalpy at 298.15 K (Hartree): -401.886043
Free energy at 298.15 K (Hartree): -401.924593
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1766.6631107311
Atomization energy at 298.15 K (kcal/mol): -1778.4747126381
Atomization enthalpy at 298.15 K (kcal/mol): -1788.549997142
Atomization free energy at 298.15 K (kcal/mol): -1643.196322418