Molecule SMILES: N=COC(=O)C1CCC1
Rotational constants A, B, C (GHz): 4.79464, 0.81053, 0.75628
Dipole moment mu (Debye): 1.3343
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1526.0907
Zero-point vibrational energy (Hartree): 0.147466
Internal energy at 0 K (Hartree): -439.109075
Internal energy at 298.15 K (Hartree): -439.100135
Enthalpy at 298.15 K (Hartree): -439.099191
Free energy at 298.15 K (Hartree): -439.144242
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1765.162109203
Atomization energy at 298.15 K (kcal/mol): -1775.5498931891
Atomization enthalpy at 298.15 K (kcal/mol): -1785.625805202
Atomization free energy at 298.15 K (kcal/mol): -1644.096170324