Molecule SMILES: N=C1OC2COC3C2C13
Rotational constants A, B, C (GHz): 3.1451, 1.77695, 1.56523
Dipole moment mu (Debye): 3.735
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 885.9793
Zero-point vibrational energy (Hartree): 0.127436
Internal energy at 0 K (Hartree): -437.887693
Internal energy at 298.15 K (Hartree): -437.881423
Enthalpy at 298.15 K (Hartree): -437.880478
Free energy at 298.15 K (Hartree): -437.918342
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1626.585531679
Atomization energy at 298.15 K (kcal/mol): -1636.871659207
Atomization enthalpy at 298.15 K (kcal/mol): -1645.760951701
Atomization free energy at 298.15 K (kcal/mol): -1516.05546891