Molecule SMILES: OCC1NC1CC1CO1
Rotational constants A, B, C (GHz): 5.16979, 0.66561, 0.63917
Dipole moment mu (Debye): 1.0376
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1754.5517
Zero-point vibrational energy (Hartree): 0.170576
Internal energy at 0 K (Hartree): -440.225256
Internal energy at 298.15 K (Hartree): -440.2158
Enthalpy at 298.15 K (Hartree): -440.214856
Free energy at 298.15 K (Hartree): -440.261063
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1837.724112418
Atomization energy at 298.15 K (kcal/mol): -1849.5652072481
Atomization enthalpy at 298.15 K (kcal/mol): -1860.827111271
Atomization free energy at 298.15 K (kcal/mol): -1703.688817527