Molecule SMILES: OC12CC=C3C4C1N4C23
Rotational constants A, B, C (GHz): 2.77874, 2.41622, 1.63157
Dipole moment mu (Debye): 2.4476
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 821.4002
Zero-point vibrational energy (Hartree): 0.124563
Internal energy at 0 K (Hartree): -400.604803
Internal energy at 298.15 K (Hartree): -400.59841
Enthalpy at 298.15 K (Hartree): -400.597466
Free energy at 298.15 K (Hartree): -400.634947
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1585.7453634321
Atomization energy at 298.15 K (kcal/mol): -1595.9549348621
Atomization enthalpy at 298.15 K (kcal/mol): -1604.844854865
Atomization free energy at 298.15 K (kcal/mol): -1475.1544322901