Molecule SMILES: N=C1OC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.55609, 1.60814, 1.35959
Dipole moment mu (Debye): 3.124
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 941.9471
Zero-point vibrational energy (Hartree): 0.125855
Internal energy at 0 K (Hartree): -437.800906
Internal energy at 298.15 K (Hartree): -437.794402
Enthalpy at 298.15 K (Hartree): -437.793457
Free energy at 298.15 K (Hartree): -437.831615
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1572.125908096
Atomization energy at 298.15 K (kcal/mol): -1582.2651985181
Atomization enthalpy at 298.15 K (kcal/mol): -1591.154491012
Atomization free energy at 298.15 K (kcal/mol): -1461.633495867