Molecule SMILES: N#CC12COCCC1O2
Rotational constants A, B, C (GHz): 3.36824, 1.35041, 1.11347
Dipole moment mu (Debye): 3.9092
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1076.1682
Zero-point vibrational energy (Hartree): 0.125432
Internal energy at 0 K (Hartree): -437.879324
Internal energy at 298.15 K (Hartree): -437.871799
Enthalpy at 298.15 K (Hartree): -437.870855
Free energy at 298.15 K (Hartree): -437.911384
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1621.333908858
Atomization energy at 298.15 K (kcal/mol): -1630.832512591
Atomization enthalpy at 298.15 K (kcal/mol): -1639.722432594
Atomization free energy at 298.15 K (kcal/mol): -1511.689261288