Molecule SMILES: N=C1OC2C3OCC3C12
Rotational constants A, B, C (GHz): 3.08363, 1.70405, 1.54664
Dipole moment mu (Debye): 2.8475
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 901.3069
Zero-point vibrational energy (Hartree): 0.126011
Internal energy at 0 K (Hartree): -437.827869
Internal energy at 298.15 K (Hartree): -437.821236
Enthalpy at 298.15 K (Hartree): -437.820292
Free energy at 298.15 K (Hartree): -437.859187
Heat capacity at 298.15 K (cal/mol K): 26.151
Atomization energy at 0 K (kcal/mol): -1589.0454332631
Atomization energy at 298.15 K (kcal/mol): -1599.1037750241
Atomization enthalpy at 298.15 K (kcal/mol): -1607.993695027
Atomization free energy at 298.15 K (kcal/mol): -1478.935174015