Molecule SMILES: OC12C3CN4C(CC14)C23
Rotational constants A, B, C (GHz): 2.73, 2.19306, 1.69554
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 856.7188
Zero-point vibrational energy (Hartree): 0.151107
Internal energy at 0 K (Hartree): -401.910188
Internal energy at 298.15 K (Hartree): -401.903931
Enthalpy at 298.15 K (Hartree): -401.902987
Free energy at 298.15 K (Hartree): -401.940303
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1777.034579483
Atomization energy at 298.15 K (kcal/mol): -1789.1065976251
Atomization enthalpy at 298.15 K (kcal/mol): -1799.182509638
Atomization free energy at 298.15 K (kcal/mol): -1653.054488808