Molecule SMILES: C1C2COC3CCC3N12
Rotational constants A, B, C (GHz): 2.86481, 1.80179, 1.34546
Dipole moment mu (Debye): 0.4551
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 998.7239
Zero-point vibrational energy (Hartree): 0.17376
Internal energy at 0 K (Hartree): -403.106931
Internal energy at 298.15 K (Hartree): -403.099741
Enthalpy at 298.15 K (Hartree): -403.098797
Free energy at 298.15 K (Hartree): -403.138702
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1900.149962756
Atomization energy at 298.15 K (kcal/mol): -1913.413620489
Atomization enthalpy at 298.15 K (kcal/mol): -1924.675524512
Atomization free energy at 298.15 K (kcal/mol): -1763.8380652131