Molecule SMILES: CC1OC1COC=N
Rotational constants A, B, C (GHz): 5.17215, 1.02852, 0.97389
Dipole moment mu (Debye): 4.2645
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1227.2244
Zero-point vibrational energy (Hartree): 0.140557
Internal energy at 0 K (Hartree): -400.972445
Internal energy at 298.15 K (Hartree): -400.963738
Enthalpy at 298.15 K (Hartree): -400.962794
Free energy at 298.15 K (Hartree): -401.006685
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1583.2736054811
Atomization energy at 298.15 K (kcal/mol): -1592.918418811
Atomization enthalpy at 298.15 K (kcal/mol): -1602.401962328
Atomization free energy at 298.15 K (kcal/mol): -1470.753084164