Molecule SMILES: CN1C2COC(=N)C12
Rotational constants A, B, C (GHz): 3.25329, 2.14681, 1.81984
Dipole moment mu (Debye): 2.865
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 793.6734
Zero-point vibrational energy (Hartree): 0.132253
Internal energy at 0 K (Hartree): -379.90481
Internal energy at 298.15 K (Hartree): -379.897917
Enthalpy at 298.15 K (Hartree): -379.896973
Free energy at 298.15 K (Hartree): -379.93573
Heat capacity at 298.15 K (cal/mol K): 26.303
Atomization energy at 0 K (kcal/mol): -1528.903715685
Atomization energy at 298.15 K (kcal/mol): -1538.798277597
Atomization enthalpy at 298.15 K (kcal/mol): -1547.688825109
Atomization free energy at 298.15 K (kcal/mol): -1420.933262127