Molecule SMILES: OC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.67285, 2.45119, 1.99391
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 731.2718
Zero-point vibrational energy (Hartree): 0.145192
Internal energy at 0 K (Hartree): -363.800255
Internal energy at 298.15 K (Hartree): -363.794284
Enthalpy at 298.15 K (Hartree): -363.79334
Free energy at 298.15 K (Hartree): -363.829893
Heat capacity at 298.15 K (cal/mol K): 25.045
Atomization energy at 0 K (kcal/mol): -1611.898683534
Atomization energy at 298.15 K (kcal/mol): -1623.2609889971
Atomization enthalpy at 298.15 K (kcal/mol): -1632.744532514
Atomization free energy at 298.15 K (kcal/mol): -1496.746389471