Molecule SMILES: OC12CC3C4C1N4CC23
Rotational constants A, B, C (GHz): 2.80147, 2.06083, 1.79669
Dipole moment mu (Debye): 2.7304
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 848.9401
Zero-point vibrational energy (Hartree): 0.150979
Internal energy at 0 K (Hartree): -401.917531
Internal energy at 298.15 K (Hartree): -401.91131
Enthalpy at 298.15 K (Hartree): -401.910366
Free energy at 298.15 K (Hartree): -401.947597
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1781.6423780701
Atomization energy at 298.15 K (kcal/mol): -1793.7369865361
Atomization enthalpy at 298.15 K (kcal/mol): -1803.812898549
Atomization free energy at 298.15 K (kcal/mol): -1657.6315394541