Molecule SMILES: C1C2C3C4CC(C1O4)N23
Rotational constants A, B, C (GHz): 2.85901, 2.37578, 2.01866
Dipole moment mu (Debye): 0.2243
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 788.8365
Zero-point vibrational energy (Hartree): 0.153201
Internal energy at 0 K (Hartree): -401.94112
Internal energy at 298.15 K (Hartree): -401.935726
Enthalpy at 298.15 K (Hartree): -401.934782
Free energy at 298.15 K (Hartree): -401.970485
Heat capacity at 298.15 K (cal/mol K): 24.434
Atomization energy at 0 K (kcal/mol): -1796.4446878711
Atomization energy at 298.15 K (kcal/mol): -1809.0582462801
Atomization enthalpy at 298.15 K (kcal/mol): -1819.134158293
Atomization free energy at 298.15 K (kcal/mol): -1671.9939654461