Molecule SMILES: CC1OC(=N)C11CN1
Rotational constants A, B, C (GHz): 2.55996, 2.38436, 1.44622
Dipole moment mu (Debye): 3.9913
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 885.3776
Zero-point vibrational energy (Hartree): 0.130634
Internal energy at 0 K (Hartree): -379.89188
Internal energy at 298.15 K (Hartree): -379.884372
Enthalpy at 298.15 K (Hartree): -379.883428
Free energy at 298.15 K (Hartree): -379.923586
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1520.790024315
Atomization energy at 298.15 K (kcal/mol): -1530.298668192
Atomization enthalpy at 298.15 K (kcal/mol): -1539.189215704
Atomization free energy at 298.15 K (kcal/mol): -1413.312792831