Molecule SMILES: CC1OC2COC(=N)C12
Rotational constants A, B, C (GHz): 2.31025, 1.92002, 1.29912
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1009.4954
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -439.092563
Internal energy at 298.15 K (Hartree): -439.084723
Enthalpy at 298.15 K (Hartree): -439.083779
Free energy at 298.15 K (Hartree): -439.125282
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1754.8006805951
Atomization energy at 298.15 K (kcal/mol): -1765.8787244811
Atomization enthalpy at 298.15 K (kcal/mol): -1775.954636494
Atomization free energy at 298.15 K (kcal/mol): -1632.198599684