Molecule SMILES: OCC1OC(=N)CC1O
Rotational constants A, B, C (GHz): 2.40105, 1.35764, 0.98622
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1207.8317
Zero-point vibrational energy (Hartree): 0.147692
Internal energy at 0 K (Hartree): -476.234438
Internal energy at 298.15 K (Hartree): -476.225571
Enthalpy at 298.15 K (Hartree): -476.224627
Free energy at 298.15 K (Hartree): -476.268258
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1707.1526672071
Atomization energy at 298.15 K (kcal/mol): -1717.585631841
Atomization enthalpy at 298.15 K (kcal/mol): -1727.661543854
Atomization free energy at 298.15 K (kcal/mol): -1584.985450033