Molecule SMILES: C1C2C3OC4C3CN2C14
Rotational constants A, B, C (GHz): 2.65517, 2.6034, 1.99547
Dipole moment mu (Debye): 1.0933
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 785.4109
Zero-point vibrational energy (Hartree): 0.152761
Internal energy at 0 K (Hartree): -401.90284
Internal energy at 298.15 K (Hartree): -401.897507
Enthalpy at 298.15 K (Hartree): -401.896563
Free energy at 298.15 K (Hartree): -401.932147
Heat capacity at 298.15 K (cal/mol K): 24.368
Atomization energy at 0 K (kcal/mol): -1772.4236433511
Atomization energy at 298.15 K (kcal/mol): -1785.0754798091
Atomization enthalpy at 298.15 K (kcal/mol): -1795.151391822
Atomization free energy at 298.15 K (kcal/mol): -1647.936525404