Molecule SMILES: CC12NC(C3CC13)C2=O
Rotational constants A, B, C (GHz): 2.62988, 1.83559, 1.42562
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 965.7678
Zero-point vibrational energy (Hartree): 0.148951
Internal energy at 0 K (Hartree): -401.918824
Internal energy at 298.15 K (Hartree): -401.911386
Enthalpy at 298.15 K (Hartree): -401.910442
Free energy at 298.15 K (Hartree): -401.950382
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1782.453747207
Atomization energy at 298.15 K (kcal/mol): -1793.7846772201
Atomization enthalpy at 298.15 K (kcal/mol): -1803.860589233
Atomization free energy at 298.15 K (kcal/mol): -1659.379152019