Molecule SMILES: OC1CC1C1COC=N1
Rotational constants A, B, C (GHz): 3.47612, 1.22284, 1.0586
Dipole moment mu (Debye): 3.0505
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1149.0985
Zero-point vibrational energy (Hartree): 0.149255
Internal energy at 0 K (Hartree): -439.076552
Internal energy at 298.15 K (Hartree): -439.068672
Enthalpy at 298.15 K (Hartree): -439.067728
Free energy at 298.15 K (Hartree): -439.109617
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1744.7536339961
Atomization energy at 298.15 K (kcal/mol): -1755.806577522
Atomization enthalpy at 298.15 K (kcal/mol): -1765.882489535
Atomization free energy at 298.15 K (kcal/mol): -1622.368671199