Molecule SMILES: CC12CN3C(CC13)C2=O
Rotational constants A, B, C (GHz): 2.41243, 2.02922, 1.61638
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 919.8032
Zero-point vibrational energy (Hartree): 0.148885
Internal energy at 0 K (Hartree): -401.915259
Internal energy at 298.15 K (Hartree): -401.907977
Enthalpy at 298.15 K (Hartree): -401.907033
Free energy at 298.15 K (Hartree): -401.946697
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1780.216677622
Atomization energy at 298.15 K (kcal/mol): -1791.6454990391
Atomization enthalpy at 298.15 K (kcal/mol): -1801.721411052
Atomization free energy at 298.15 K (kcal/mol): -1657.066781354