Molecule SMILES: CC1COC(=N)CC1O
Rotational constants A, B, C (GHz): 2.89021, 1.33014, 1.07904
Dipole moment mu (Debye): 2.5687
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1177.9961
Zero-point vibrational energy (Hartree): 0.171733
Internal energy at 0 K (Hartree): -440.308138
Internal energy at 298.15 K (Hartree): -440.299171
Enthalpy at 298.15 K (Hartree): -440.298226
Free energy at 298.15 K (Hartree): -440.341624
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1889.733313356
Atomization energy at 298.15 K (kcal/mol): -1901.881260087
Atomization enthalpy at 298.15 K (kcal/mol): -1913.142536601
Atomization free energy at 298.15 K (kcal/mol): -1754.241570076