Molecule SMILES: OC12CCC34CN(C13)C24
Rotational constants A, B, C (GHz): 2.92745, 2.02704, 1.42383
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 921.1175
Zero-point vibrational energy (Hartree): 0.149336
Internal energy at 0 K (Hartree): -401.83852
Internal energy at 298.15 K (Hartree): -401.83185
Enthalpy at 298.15 K (Hartree): -401.830906
Free energy at 298.15 K (Hartree): -401.869026
Heat capacity at 298.15 K (cal/mol K): 28.413
Atomization energy at 0 K (kcal/mol): -1732.0622644711
Atomization energy at 298.15 K (kcal/mol): -1743.8751213961
Atomization enthalpy at 298.15 K (kcal/mol): -1753.951033409
Atomization free energy at 298.15 K (kcal/mol): -1608.3275298151