Molecule SMILES: CC12CN3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.54992, 1.97228, 1.40923
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 959.3419
Zero-point vibrational energy (Hartree): 0.148241
Internal energy at 0 K (Hartree): -401.906376
Internal energy at 298.15 K (Hartree): -401.898857
Enthalpy at 298.15 K (Hartree): -401.897913
Free energy at 298.15 K (Hartree): -401.93814
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1774.6425151751
Atomization energy at 298.15 K (kcal/mol): -1785.9226169591
Atomization enthalpy at 298.15 K (kcal/mol): -1795.998528972
Atomization free energy at 298.15 K (kcal/mol): -1651.697186841