Molecule SMILES: NC12CCC1OC2=O
Rotational constants A, B, C (GHz): 3.01385, 2.28445, 1.7071
Dipole moment mu (Debye): 3.275
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 794.6119
Zero-point vibrational energy (Hartree): 0.119793
Internal energy at 0 K (Hartree): -399.803911
Internal energy at 298.15 K (Hartree): -399.796808
Enthalpy at 298.15 K (Hartree): -399.795864
Free energy at 298.15 K (Hartree): -399.835185
Heat capacity at 298.15 K (cal/mol K): 26.618
Atomization energy at 0 K (kcal/mol): -1477.8596235891
Atomization energy at 298.15 K (kcal/mol): -1486.733855867
Atomization enthalpy at 298.15 K (kcal/mol): -1495.031407374
Atomization free energy at 298.15 K (kcal/mol): -1376.84887235