Molecule SMILES: N=C1OCC11COCO1
Rotational constants A, B, C (GHz): 3.23455, 1.34274, 1.22295
Dipole moment mu (Debye): 1.6392
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1046.0292
Zero-point vibrational energy (Hartree): 0.125282
Internal energy at 0 K (Hartree): -475.009001
Internal energy at 298.15 K (Hartree): -475.001404
Enthalpy at 298.15 K (Hartree): -475.00046
Free energy at 298.15 K (Hartree): -475.041896
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1566.0315406881
Atomization energy at 298.15 K (kcal/mol): -1575.484336264
Atomization enthalpy at 298.15 K (kcal/mol): -1584.374256267
Atomization free energy at 298.15 K (kcal/mol): -1456.6548394611