Molecule SMILES: OC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.92467, 2.6205, 2.12289
Dipole moment mu (Debye): 2.7586
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 675.7363
Zero-point vibrational energy (Hartree): 0.120327
Internal energy at 0 K (Hartree): -362.56919
Internal energy at 298.15 K (Hartree): -362.563535
Enthalpy at 298.15 K (Hartree): -362.562591
Free energy at 298.15 K (Hartree): -362.598469
Heat capacity at 298.15 K (cal/mol K): 23.803
Atomization energy at 0 K (kcal/mol): -1467.245936363
Atomization energy at 298.15 K (kcal/mol): -1477.029429182
Atomization enthalpy at 298.15 K (kcal/mol): -1485.326980689
Atomization free energy at 298.15 K (kcal/mol): -1365.2393283411