Molecule SMILES: C1C2N3CC4OCC24C13
Rotational constants A, B, C (GHz): 3.22393, 1.92497, 1.4702
Dipole moment mu (Debye): 1.5578
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 906.6919
Zero-point vibrational energy (Hartree): 0.15008
Internal energy at 0 K (Hartree): -401.827069
Internal energy at 298.15 K (Hartree): -401.820795
Enthalpy at 298.15 K (Hartree): -401.819851
Free energy at 298.15 K (Hartree): -401.857378
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1724.876658912
Atomization energy at 298.15 K (kcal/mol): -1736.938009401
Atomization enthalpy at 298.15 K (kcal/mol): -1747.013921414
Atomization free energy at 298.15 K (kcal/mol): -1601.018304983