Molecule SMILES: CNC(=O)C1(CCC1)O
Rotational constants A, B, C (GHz): 3.01542, 1.20027, 1.0018
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1264.6044
Zero-point vibrational energy (Hartree): 0.169904
Internal energy at 0 K (Hartree): -440.310568
Internal energy at 298.15 K (Hartree): -440.300624
Enthalpy at 298.15 K (Hartree): -440.29968
Free energy at 298.15 K (Hartree): -440.346654
Heat capacity at 298.15 K (cal/mol K): 35.865
Atomization energy at 0 K (kcal/mol): -1891.258160226
Atomization energy at 298.15 K (kcal/mol): -1902.793030664
Atomization enthalpy at 298.15 K (kcal/mol): -1914.054934687
Atomization free energy at 298.15 K (kcal/mol): -1757.397940346