Molecule SMILES: OC12CC3C4C(C1)N4C23
Rotational constants A, B, C (GHz): 3.10273, 1.9225, 1.64044
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 873.5261
Zero-point vibrational energy (Hartree): 0.150066
Internal energy at 0 K (Hartree): -401.896401
Internal energy at 298.15 K (Hartree): -401.889861
Enthalpy at 298.15 K (Hartree): -401.888917
Free energy at 298.15 K (Hartree): -401.926785
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1768.3831129001
Atomization energy at 298.15 K (kcal/mol): -1780.277545995
Atomization enthalpy at 298.15 K (kcal/mol): -1790.353458008
Atomization free energy at 298.15 K (kcal/mol): -1644.5718221461