Molecule SMILES: C1CC(C1)(CNC=O)O
Rotational constants A, B, C (GHz): 3.66715, 0.88781, 0.85811
Dipole moment mu (Debye): 3.8213
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1425.2312
Zero-point vibrational energy (Hartree): 0.170307
Internal energy at 0 K (Hartree): -440.300388
Internal energy at 298.15 K (Hartree): -440.290929
Enthalpy at 298.15 K (Hartree): -440.289985
Free energy at 298.15 K (Hartree): -440.335494
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1884.870118606
Atomization energy at 298.15 K (kcal/mol): -1896.709330909
Atomization enthalpy at 298.15 K (kcal/mol): -1907.971234932
Atomization free energy at 298.15 K (kcal/mol): -1750.394939906