Molecule SMILES: CC12CNCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.66004, 1.54325, 1.16836
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1084.5415
Zero-point vibrational energy (Hartree): 0.148326
Internal energy at 0 K (Hartree): -439.085898
Internal energy at 298.15 K (Hartree): -439.07777
Enthalpy at 298.15 K (Hartree): -439.076826
Free energy at 298.15 K (Hartree): -439.11843
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1750.61833311
Atomization energy at 298.15 K (kcal/mol): -1761.515654404
Atomization enthalpy at 298.15 K (kcal/mol): -1771.591566417
Atomization free energy at 298.15 K (kcal/mol): -1627.898908016