Molecule SMILES: N=C1OC23CCC12OC3
Rotational constants A, B, C (GHz): 2.63997, 1.81044, 1.62771
Dipole moment mu (Debye): 3.1821
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 903.8779
Zero-point vibrational energy (Hartree): 0.124672
Internal energy at 0 K (Hartree): -437.802257
Internal energy at 298.15 K (Hartree): -437.795244
Enthalpy at 298.15 K (Hartree): -437.7943
Free energy at 298.15 K (Hartree): -437.833526
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1572.973672755
Atomization energy at 298.15 K (kcal/mol): -1582.7935610961
Atomization enthalpy at 298.15 K (kcal/mol): -1591.683481099
Atomization free energy at 298.15 K (kcal/mol): -1462.832665566