Molecule SMILES: OC12C3C1N1C3CCC21
Rotational constants A, B, C (GHz): 3.00465, 1.87261, 1.58736
Dipole moment mu (Debye): 2.4287
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 899.4271
Zero-point vibrational energy (Hartree): 0.150097
Internal energy at 0 K (Hartree): -401.882942
Internal energy at 298.15 K (Hartree): -401.876229
Enthalpy at 298.15 K (Hartree): -401.875285
Free energy at 298.15 K (Hartree): -401.913691
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1759.937469269
Atomization energy at 298.15 K (kcal/mol): -1771.7233433071
Atomization enthalpy at 298.15 K (kcal/mol): -1781.79925532
Atomization free energy at 298.15 K (kcal/mol): -1636.3552193