Molecule SMILES: OCC12CCCC1N2
Rotational constants A, B, C (GHz): 4.20707, 1.5417, 1.34617
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 970.9224
Zero-point vibrational energy (Hartree): 0.167919
Internal energy at 0 K (Hartree): -365.052487
Internal energy at 298.15 K (Hartree): -365.044938
Enthalpy at 298.15 K (Hartree): -365.043994
Free energy at 298.15 K (Hartree): -365.084426
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1769.833913708
Atomization energy at 298.15 K (kcal/mol): -1781.983115457
Atomization enthalpy at 298.15 K (kcal/mol): -1792.652650984
Atomization free energy at 298.15 K (kcal/mol): -1642.7545560821