Molecule SMILES: OCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.8714, 1.4553, 1.41441
Dipole moment mu (Debye): 2.7092
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 918.5586
Zero-point vibrational energy (Hartree): 0.143325
Internal energy at 0 K (Hartree): -363.752432
Internal energy at 298.15 K (Hartree): -363.745757
Enthalpy at 298.15 K (Hartree): -363.744812
Free energy at 298.15 K (Hartree): -363.783367
Heat capacity at 298.15 K (cal/mol K): 26.193
Atomization energy at 0 K (kcal/mol): -1581.8893206271
Atomization energy at 298.15 K (kcal/mol): -1592.809859754
Atomization enthalpy at 298.15 K (kcal/mol): -1602.292775762
Atomization free energy at 298.15 K (kcal/mol): -1467.5509057371