Molecule SMILES: C1C2C3C4C5OC5C13N24
Rotational constants A, B, C (GHz): 4.07237, 1.89971, 1.66206
Dipole moment mu (Debye): 0.7506
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 819.3883
Zero-point vibrational energy (Hartree): 0.1264
Internal energy at 0 K (Hartree): -400.604644
Internal energy at 298.15 K (Hartree): -400.599095
Enthalpy at 298.15 K (Hartree): -400.598151
Free energy at 298.15 K (Hartree): -400.634172
Heat capacity at 298.15 K (cal/mol K): 24.32
Atomization energy at 0 K (kcal/mol): -1585.6455895011
Atomization energy at 298.15 K (kcal/mol): -1596.384778527
Atomization enthalpy at 298.15 K (kcal/mol): -1605.27469853
Atomization free energy at 298.15 K (kcal/mol): -1474.668112815