Molecule SMILES: COC1C2N3CC2(C)C13
Rotational constants A, B, C (GHz): 3.58386, 1.19752, 1.05025
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1226.9106
Zero-point vibrational energy (Hartree): 0.16973
Internal energy at 0 K (Hartree): -403.038188
Internal energy at 298.15 K (Hartree): -403.029623
Enthalpy at 298.15 K (Hartree): -403.028679
Free energy at 298.15 K (Hartree): -403.071447
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1857.013111569
Atomization energy at 298.15 K (kcal/mol): -1869.4139444271
Atomization enthalpy at 298.15 K (kcal/mol): -1880.67584845
Atomization free energy at 298.15 K (kcal/mol): -1721.634947418