Molecule SMILES: N=C1OC2CC11COC21
Rotational constants A, B, C (GHz): 2.50691, 2.19801, 1.61022
Dipole moment mu (Debye): 3.247
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 864.8104
Zero-point vibrational energy (Hartree): 0.12579
Internal energy at 0 K (Hartree): -437.774023
Internal energy at 298.15 K (Hartree): -437.767607
Enthalpy at 298.15 K (Hartree): -437.766663
Free energy at 298.15 K (Hartree): -437.804533
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1555.256583649
Atomization energy at 298.15 K (kcal/mol): -1565.4510948631
Atomization enthalpy at 298.15 K (kcal/mol): -1574.341014866
Atomization free energy at 298.15 K (kcal/mol): -1444.639297129