Molecule SMILES: N=C1OC2CC11OCC21
Rotational constants A, B, C (GHz): 2.52316, 2.17888, 1.59291
Dipole moment mu (Debye): 3.6298
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 868.6209
Zero-point vibrational energy (Hartree): 0.125701
Internal energy at 0 K (Hartree): -437.76781
Internal energy at 298.15 K (Hartree): -437.761378
Enthalpy at 298.15 K (Hartree): -437.760434
Free energy at 298.15 K (Hartree): -437.798332
Heat capacity at 298.15 K (cal/mol K): 26.729
Atomization energy at 0 K (kcal/mol): -1551.357870232
Atomization energy at 298.15 K (kcal/mol): -1561.542341302
Atomization enthalpy at 298.15 K (kcal/mol): -1570.432261305
Atomization free energy at 298.15 K (kcal/mol): -1440.7481138201