Molecule SMILES: CC1C2OCC(=N)OC12
Rotational constants A, B, C (GHz): 2.93005, 1.45828, 1.25968
Dipole moment mu (Debye): 2.8486
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1060.6132
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -439.071948
Internal energy at 298.15 K (Hartree): -439.063909
Enthalpy at 298.15 K (Hartree): -439.062965
Free energy at 298.15 K (Hartree): -439.104767
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1741.8645825601
Atomization energy at 298.15 K (kcal/mol): -1752.817752155
Atomization enthalpy at 298.15 K (kcal/mol): -1762.893664168
Atomization free energy at 298.15 K (kcal/mol): -1619.325252549