Molecule SMILES: CC1OCCC1OC=N
Rotational constants A, B, C (GHz): 2.67507, 1.1727, 0.94509
Dipole moment mu (Debye): 3.8094
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1303.4493
Zero-point vibrational energy (Hartree): 0.170577
Internal energy at 0 K (Hartree): -440.290516
Internal energy at 298.15 K (Hartree): -440.281165
Enthalpy at 298.15 K (Hartree): -440.280221
Free energy at 298.15 K (Hartree): -440.32601
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1878.6753497581
Atomization energy at 298.15 K (kcal/mol): -1890.582333033
Atomization enthalpy at 298.15 K (kcal/mol): -1901.844237056
Atomization free energy at 298.15 K (kcal/mol): -1744.4436445501