Molecule SMILES: OCCN1CC1C1CN1
Rotational constants A, B, C (GHz): 3.89581, 0.77972, 0.72288
Dipole moment mu (Debye): 1.4758
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1614.1846
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -420.335259
Internal energy at 298.15 K (Hartree): -420.32592
Enthalpy at 298.15 K (Hartree): -420.324976
Free energy at 298.15 K (Hartree): -420.370441
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1894.48104645
Atomization energy at 298.15 K (kcal/mol): -1907.284112577
Atomization enthalpy at 298.15 K (kcal/mol): -1919.139012605
Atomization free energy at 298.15 K (kcal/mol): -1753.3159943011