Molecule SMILES: CC1COC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.09118, 1.87953, 1.27391
Dipole moment mu (Debye): 5.4712
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1044.4205
Zero-point vibrational energy (Hartree): 0.148652
Internal energy at 0 K (Hartree): -439.102817
Internal energy at 298.15 K (Hartree): -439.094651
Enthalpy at 298.15 K (Hartree): -439.093707
Free energy at 298.15 K (Hartree): -439.135635
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1761.2351578811
Atomization energy at 298.15 K (kcal/mol): -1772.108633833
Atomization enthalpy at 298.15 K (kcal/mol): -1782.184545846
Atomization free energy at 298.15 K (kcal/mol): -1638.695200361