Molecule SMILES: OC1C2OC2C1N1CC1
Rotational constants A, B, C (GHz): 2.8735, 1.48906, 1.28034
Dipole moment mu (Debye): 2.4256
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1038.947
Zero-point vibrational energy (Hartree): 0.147308
Internal energy at 0 K (Hartree): -438.996091
Internal energy at 298.15 K (Hartree): -438.988095
Enthalpy at 298.15 K (Hartree): -438.987151
Free energy at 298.15 K (Hartree): -439.029022
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1694.2636323471
Atomization energy at 298.15 K (kcal/mol): -1705.243784829
Atomization enthalpy at 298.15 K (kcal/mol): -1715.319696842
Atomization free energy at 298.15 K (kcal/mol): -1571.794583344