Molecule SMILES: OCC1CN1CC1CO1
Rotational constants A, B, C (GHz): 3.21476, 0.89932, 0.82581
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1456.232
Zero-point vibrational energy (Hartree): 0.16949
Internal energy at 0 K (Hartree): -440.212126
Internal energy at 298.15 K (Hartree): -440.202574
Enthalpy at 298.15 K (Hartree): -440.20163
Free energy at 298.15 K (Hartree): -440.247585
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1829.4849192481
Atomization energy at 298.15 K (kcal/mol): -1841.265773214
Atomization enthalpy at 298.15 K (kcal/mol): -1852.527677237
Atomization free energy at 298.15 K (kcal/mol): -1695.231251225