Molecule SMILES: CC1OC(=N)OCC1O
Rotational constants A, B, C (GHz): 2.46923, 1.53011, 1.17186
Dipole moment mu (Debye): 3.5176
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1098.9307
Zero-point vibrational energy (Hartree): 0.14768
Internal energy at 0 K (Hartree): -476.236715
Internal energy at 298.15 K (Hartree): -476.228029
Enthalpy at 298.15 K (Hartree): -476.227085
Free energy at 298.15 K (Hartree): -476.270498
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1708.5815052001
Atomization energy at 298.15 K (kcal/mol): -1719.128048963
Atomization enthalpy at 298.15 K (kcal/mol): -1729.203960976
Atomization free energy at 298.15 K (kcal/mol): -1586.391070193