Molecule SMILES: C1C2C3OC4CC3N2C14
Rotational constants A, B, C (GHz): 3.0081, 2.21873, 2.16038
Dipole moment mu (Debye): 0.4578
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 780.1223
Zero-point vibrational energy (Hartree): 0.152743
Internal energy at 0 K (Hartree): -401.914285
Internal energy at 298.15 K (Hartree): -401.908928
Enthalpy at 298.15 K (Hartree): -401.907984
Free energy at 298.15 K (Hartree): -401.943602
Heat capacity at 298.15 K (cal/mol K): 24.352
Atomization energy at 0 K (kcal/mol): -1779.6054838561
Atomization energy at 298.15 K (kcal/mol): -1792.242260098
Atomization enthalpy at 298.15 K (kcal/mol): -1802.318172111
Atomization free energy at 298.15 K (kcal/mol): -1655.124640999