Molecule SMILES: NC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 3.48308, 1.84795, 1.38175
Dipole moment mu (Debye): 4.8103
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 890.6196
Zero-point vibrational energy (Hartree): 0.118789
Internal energy at 0 K (Hartree): -399.79574
Internal energy at 298.15 K (Hartree): -399.788359
Enthalpy at 298.15 K (Hartree): -399.787415
Free energy at 298.15 K (Hartree): -399.827314
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1472.73224755
Atomization energy at 298.15 K (kcal/mol): -1481.432032326
Atomization enthalpy at 298.15 K (kcal/mol): -1489.729583833
Atomization free energy at 298.15 K (kcal/mol): -1371.909749011