Molecule SMILES: N#CC12CC3OC1C2O3
Rotational constants A, B, C (GHz): 4.06105, 1.39473, 1.37654
Dipole moment mu (Debye): 2.9152
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 930.1424
Zero-point vibrational energy (Hartree): 0.103391
Internal energy at 0 K (Hartree): -436.684622
Internal energy at 298.15 K (Hartree): -436.678442
Enthalpy at 298.15 K (Hartree): -436.677498
Free energy at 298.15 K (Hartree): -436.715274
Heat capacity at 298.15 K (cal/mol K): 24.661
Atomization energy at 0 K (kcal/mol): -1499.499271454
Atomization energy at 298.15 K (kcal/mol): -1508.0647693041
Atomization enthalpy at 298.15 K (kcal/mol): -1515.768697297
Atomization free energy at 298.15 K (kcal/mol): -1402.342052984