Molecule SMILES: CCC12CN1C(C)C2=O
Rotational constants A, B, C (GHz): 2.96468, 1.2737, 1.0157
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1249.3853
Zero-point vibrational energy (Hartree): 0.169503
Internal energy at 0 K (Hartree): -403.134332
Internal energy at 298.15 K (Hartree): -403.124946
Enthalpy at 298.15 K (Hartree): -403.124001
Free energy at 298.15 K (Hartree): -403.168636
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -1917.344336865
Atomization energy at 298.15 K (kcal/mol): -1929.2299848341
Atomization enthalpy at 298.15 K (kcal/mol): -1940.491261348
Atomization free energy at 298.15 K (kcal/mol): -1782.621919619