Molecule SMILES: NC(=O)C1OC2CCC12
Rotational constants A, B, C (GHz): 3.13522, 1.3384, 1.25272
Dipole moment mu (Debye): 3.8603
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1074.8671
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -439.079322
Internal energy at 298.15 K (Hartree): -439.071024
Enthalpy at 298.15 K (Hartree): -439.07008
Free energy at 298.15 K (Hartree): -439.112853
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1746.491833926
Atomization energy at 298.15 K (kcal/mol): -1757.28247869
Atomization enthalpy at 298.15 K (kcal/mol): -1767.358390703
Atomization free energy at 298.15 K (kcal/mol): -1624.399290323