Molecule SMILES: C1NC11CCCCOC1
Rotational constants A, B, C (GHz): 2.45973, 1.54619, 1.17238
Dipole moment mu (Debye): 1.2689
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1144.8822
Zero-point vibrational energy (Hartree): 0.19707
Internal energy at 0 K (Hartree): -404.324872
Internal energy at 298.15 K (Hartree): -404.316464
Enthalpy at 298.15 K (Hartree): -404.31552
Free energy at 298.15 K (Hartree): -404.358031
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -2036.5672818111
Atomization energy at 298.15 K (kcal/mol): -2050.8437390701
Atomization enthalpy at 298.15 K (kcal/mol): -2063.291635103
Atomization free energy at 298.15 K (kcal/mol): -1887.755404988