Molecule SMILES: CCC12CN1C(CO)C2
Rotational constants A, B, C (GHz): 4.5977, 0.87285, 0.82228
Dipole moment mu (Debye): 2.6872
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1488.1811
Zero-point vibrational energy (Hartree): 0.193912
Internal energy at 0 K (Hartree): -404.304838
Internal energy at 298.15 K (Hartree): -404.295293
Enthalpy at 298.15 K (Hartree): -404.294349
Free energy at 298.15 K (Hartree): -404.339406
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -2023.9957665051
Atomization energy at 298.15 K (kcal/mol): -2037.5587460311
Atomization enthalpy at 298.15 K (kcal/mol): -2050.006642064
Atomization free energy at 298.15 K (kcal/mol): -1876.068049863