Molecule SMILES: CN=C1OCC1OC=N
Rotational constants A, B, C (GHz): 2.5685, 1.14261, 0.83247
Dipole moment mu (Debye): 2.6321
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1366.0206
Zero-point vibrational energy (Hartree): 0.134714
Internal energy at 0 K (Hartree): -455.123699
Internal energy at 298.15 K (Hartree): -455.114321
Enthalpy at 298.15 K (Hartree): -455.113377
Free energy at 298.15 K (Hartree): -455.159289
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1625.734629475
Atomization energy at 298.15 K (kcal/mol): -1634.958384266
Atomization enthalpy at 298.15 K (kcal/mol): -1644.441300274
Atomization free energy at 298.15 K (kcal/mol): -1511.31150087