Molecule SMILES: N=C1OCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.99674, 1.87053, 1.42194
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 910.592
Zero-point vibrational energy (Hartree): 0.12658
Internal energy at 0 K (Hartree): -437.853016
Internal energy at 298.15 K (Hartree): -437.846407
Enthalpy at 298.15 K (Hartree): -437.845462
Free energy at 298.15 K (Hartree): -437.884137
Heat capacity at 298.15 K (cal/mol K): 26.334
Atomization energy at 0 K (kcal/mol): -1604.8254020861
Atomization energy at 298.15 K (kcal/mol): -1614.8988040631
Atomization enthalpy at 298.15 K (kcal/mol): -1623.788096557
Atomization free energy at 298.15 K (kcal/mol): -1494.591523565