Molecule SMILES: OCCC1NC11CCC1
Rotational constants A, B, C (GHz): 4.25687, 0.73807, 0.69384
Dipole moment mu (Debye): 1.9297
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1692.5994
Zero-point vibrational energy (Hartree): 0.194186
Internal energy at 0 K (Hartree): -404.307974
Internal energy at 298.15 K (Hartree): -404.298375
Enthalpy at 298.15 K (Hartree): -404.297431
Free energy at 298.15 K (Hartree): -404.343126
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -2025.963634729
Atomization energy at 298.15 K (kcal/mol): -2039.4927287691
Atomization enthalpy at 298.15 K (kcal/mol): -2051.940624802
Atomization free energy at 298.15 K (kcal/mol): -1878.402383343